Np mrd loader

Showing NP-Card for TG(20:5(5Z,8Z,11Z,14Z,17Z)/18:3(9Z,12Z,15Z)/20:5(5Z,8Z,11Z,14Z,17Z))[iso3] (NP0338936)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2024-09-11 18:49:25 UTC
Updated at2024-09-11 18:49:25 UTC
NP-MRD IDNP0338936
Secondary Accession NumbersNone
Natural Product Identification
Common NameTG(20:5(5Z,8Z,11Z,14Z,17Z)/18:3(9Z,12Z,15Z)/20:5(5Z,8Z,11Z,14Z,17Z))[iso3]
DescriptionTG(20:5(5Z,8Z,11Z,14Z,17Z)/18:3(9Z,12Z,15Z)/20:5(5Z,8Z,11Z,14Z,17Z))[iso3] 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(20:5(5Z,8Z,11Z,14Z,17Z)/18:3(9Z,12Z,15Z)/20:5(5Z,8Z,11Z,14Z,17Z))[iso3] is an extremely weak basic (essentially neutral) compound (based on its pKa). TG(20:5(5Z,8Z,11Z,14Z,17Z)/18:3(9Z,12Z,15Z)/20:5(5Z,8Z,11Z,14Z,17Z))[iso3] can be biosynthesized from DG(20:5(5Z,8Z,11Z,14Z,17Z)/18:3(9Z,12Z,15Z)/0:0) And eicosapentaenoyl-CoA; which is catalyzed by the enzyme diacylglycerol O-acyltransferase. In humans, TG(20:5(5Z,8Z,11Z,14Z,17Z)/18:3(9Z,12Z,15Z)/20:5(5Z,8Z,11Z,14Z,17Z))[iso3] is involved in the metabolic disorder called de novo triacylglycerol biosynthesis pathway.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0338936 (TG(20:5(5Z,8Z,11Z,14Z,17Z)/18:3(9Z,12Z,15Z)/20:5(5Z,8Z,11Z,14Z,17Z))[iso3])


  Mrv0541 02251206012D          

 67 66  0  0  0  0            999 V2000
   -0.1636   11.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1888   10.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2811    9.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0713    8.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3985    8.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0462    7.4523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7760    7.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1284    6.6385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9506    6.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4205    7.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2427    7.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5347    7.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0045    8.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8267    8.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2966    9.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1188    9.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5886    9.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2362   10.4361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4108    9.6224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8807   10.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5283   11.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7061   11.1143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3537   11.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8235   12.5384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5315   11.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617   11.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4140   10.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9442    9.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1220    9.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6522    9.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8300    9.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4776   10.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6554   10.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3030   10.8430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7728   11.5212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4205   12.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8903   12.9453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   12.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1823   13.5556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0045   13.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3569   12.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1791   12.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6490   13.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7029   10.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0552    9.4867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8775    9.4189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3473   10.0971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2298    8.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0520    8.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4044    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2266    7.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5790    7.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4012    6.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8710    7.6557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6932    7.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1631    8.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8107    9.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2805    9.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9282   10.4361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1060   10.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7536   11.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9314   11.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4615   10.6396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6393   10.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1695   10.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5219    9.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  4  0  0  0
  3  4  2  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
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 28  1  4  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 32 31  1  4  0  0  0
 32 33  2  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
 21 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
 52 51  1  4  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 55 54  1  4  0  0  0
 55 56  2  0  0  0  0
 56 57  1  0  0  0  0
 58 57  1  4  0  0  0
 58 59  2  0  0  0  0
 59 60  1  0  0  0  0
 61 60  1  4  0  0  0
 61 62  2  0  0  0  0
 62 63  1  0  0  0  0
 64 63  1  4  0  0  0
 64 65  2  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
M  END
Download

3D MOL for NP0338936 (TG(20:5(5Z,8Z,11Z,14Z,17Z)/18:3(9Z,12Z,15Z)/20:5(5Z,8Z,11Z,14Z,17Z))[iso3])

Download
3D SDF for NP0338936 (TG(20:5(5Z,8Z,11Z,14Z,17Z)/18:3(9Z,12Z,15Z)/20:5(5Z,8Z,11Z,14Z,17Z))[iso3])

  Mrv0541 02251206012D          

 67 66  0  0  0  0            999 V2000
   -0.1636   11.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1888   10.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2811    9.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0713    8.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3985    8.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0462    7.4523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7760    7.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1284    6.6385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9506    6.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4205    7.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2427    7.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5347    7.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0045    8.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8267    8.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2966    9.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1188    9.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5886    9.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2362   10.4361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4108    9.6224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8807   10.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5283   11.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7061   11.1143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3537   11.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8235   12.5384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5315   11.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617   11.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4140   10.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9442    9.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1220    9.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6522    9.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8300    9.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4776   10.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6554   10.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3030   10.8430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7728   11.5212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4205   12.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8903   12.9453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   12.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1823   13.5556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0045   13.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3569   12.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1791   12.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6490   13.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7029   10.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0552    9.4867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8775    9.4189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3473   10.0971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2298    8.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0520    8.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4044    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2266    7.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5790    7.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4012    6.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8710    7.6557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6932    7.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1631    8.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8107    9.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2805    9.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9282   10.4361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1060   10.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7536   11.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9314   11.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4615   10.6396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6393   10.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1695   10.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5219    9.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  4  0  0  0
  3  4  2  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
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 28  1  4  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 32 31  1  4  0  0  0
 32 33  2  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
 21 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
 52 51  1  4  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 55 54  1  4  0  0  0
 55 56  2  0  0  0  0
 56 57  1  0  0  0  0
 58 57  1  4  0  0  0
 58 59  2  0  0  0  0
 59 60  1  0  0  0  0
 61 60  1  4  0  0  0
 61 62  2  0  0  0  0
 62 63  1  0  0  0  0
 64 63  1  4  0  0  0
 64 65  2  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338936

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCC=CCC=CCC=CCC=CCC=CCC)COC(=O)CCCC=CCC=CCC=CCC=CCC=CCC

> <INCHI_IDENTIFIER>
InChI=1S/C61H92O6/c1-4-7-10-13-16-19-22-25-28-30-33-35-38-41-44-47-50-53-59(62)65-56-58(67-61(64)55-52-49-46-43-40-37-32-27-24-21-18-15-12-9-6-3)57-66-60(63)54-51-48-45-42-39-36-34-31-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-29,32-36,41-42,44-45,58H,4-6,13-15,22-24,30-31,37-40,43,46-57H2,1-3H3

> <INCHI_KEY>
YIULVCOONZAPIK-UHFFFAOYSA-N

> <FORMULA>
C61H92O6

> <MOLECULAR_WEIGHT>
921.3796

> <EXACT_MASS>
920.689390676

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
113.14602751683306

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(icosa-5,8,11,14,17-pentaenoyloxy)-2-(octadeca-9,12,15-trienoyloxy)propyl icosa-5,8,11,14,17-pentaenoate

> <ALOGPS_LOGP>
9.17

> <JCHEM_LOGP>
18.66485279766667

> <ALOGPS_LOGS>
-7.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.565947185579763

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
301.8160999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
47

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.09e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(icosa-5,8,11,14,17-pentaenoyloxy)-2-(octadeca-9,12,15-trienoyloxy)propyl icosa-5,8,11,14,17-pentaenoate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0338936 (TG(20:5(5Z,8Z,11Z,14Z,17Z)/18:3(9Z,12Z,15Z)/20:5(5Z,8Z,11Z,14Z,17Z))[iso3])
Download
PDB for NP0338936 (TG(20:5(5Z,8Z,11Z,14Z,17Z)/18:3(9Z,12Z,15Z)/20:5(5Z,8Z,11Z,14Z,17Z))[iso3])
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      -0.305  20.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.352  19.228   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.525  17.962   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.133  16.569   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.744  15.303   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.086  13.911   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.449  13.784   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.106  12.392   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.641  12.265   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.518  13.531   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.053  13.405   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.930  14.671   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.465  14.544   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.342  15.810   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.877  15.683   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.754  16.949   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.288  16.822   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.165  18.088   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      13.508  19.481   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      15.700  17.962   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      16.577  19.228   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      15.919  20.620   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      14.385  20.747   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      13.727  22.139   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      14.604  23.405   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      12.192  22.266   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.315  21.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.973  19.607   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.096  18.341   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.561  18.468   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.684  17.202   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.149  17.329   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.492  18.721   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.957  18.848   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.299  20.240   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.176  21.506   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.518  22.899   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.395  24.165   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.930  24.038   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.807  25.304   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.342  25.177   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      10.000  23.785   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      11.534  23.658   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      12.411  24.924   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      18.112  19.101   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      18.770  17.709   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      20.305  17.582   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      21.182  18.848   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      20.962  16.190   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      22.497  16.063   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      23.155  14.671   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      24.690  14.544   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      25.347  13.151   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      26.882  13.025   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      27.759  14.291   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      29.294  14.164   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      30.171  15.430   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      29.513  16.822   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      30.390  18.088   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      29.733  19.481   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      28.198  19.607   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      27.540  21.000   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      26.005  21.126   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      25.128  19.861   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      23.593  19.987   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      22.716  18.721   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      23.374  17.329   0.000  0.00  0.00           C+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   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   45                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   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   21   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                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  132    0
END

Download
3D PDB for NP0338936 (TG(20:5(5Z,8Z,11Z,14Z,17Z)/18:3(9Z,12Z,15Z)/20:5(5Z,8Z,11Z,14Z,17Z))[iso3])
Download
SMILES for NP0338936 (TG(20:5(5Z,8Z,11Z,14Z,17Z)/18:3(9Z,12Z,15Z)/20:5(5Z,8Z,11Z,14Z,17Z))[iso3])
CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCC=CCC=CCC=CCC=CCC=CCC)COC(=O)CCCC=CCC=CCC=CCC=CCC=CCC
Download
INCHI for NP0338936 (TG(20:5(5Z,8Z,11Z,14Z,17Z)/18:3(9Z,12Z,15Z)/20:5(5Z,8Z,11Z,14Z,17Z))[iso3])
InChI=1S/C61H92O6/c1-4-7-10-13-16-19-22-25-28-30-33-35-38-41-44-47-50-53-59(62)65-56-58(67-61(64)55-52-49-46-43-40-37-32-27-24-21-18-15-12-9-6-3)57-66-60(63)54-51-48-45-42-39-36-34-31-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-29,32-36,41-42,44-45,58H,4-6,13-15,22-24,30-31,37-40,43,46-57H2,1-3H3
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC61H92O6
Average Mass921.3796 Da
Monoisotopic Mass920.68939 Da
IUPAC Name3-(icosa-5,8,11,14,17-pentaenoyloxy)-2-(octadeca-9,12,15-trienoyloxy)propyl icosa-5,8,11,14,17-pentaenoate
Traditional Name3-(icosa-5,8,11,14,17-pentaenoyloxy)-2-(octadeca-9,12,15-trienoyloxy)propyl icosa-5,8,11,14,17-pentaenoate
CAS Registry NumberNot Available
SMILES
CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCC=CCC=CCC=CCC=CCC=CCC)COC(=O)CCCC=CCC=CCC=CCC=CCC=CCC
InChI Identifier
InChI=1S/C61H92O6/c1-4-7-10-13-16-19-22-25-28-30-33-35-38-41-44-47-50-53-59(62)65-56-58(67-61(64)55-52-49-46-43-40-37-32-27-24-21-18-15-12-9-6-3)57-66-60(63)54-51-48-45-42-39-36-34-31-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-29,32-36,41-42,44-45,58H,4-6,13-15,22-24,30-31,37-40,43,46-57H2,1-3H3
InChI KeyYIULVCOONZAPIK-UHFFFAOYSA-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
logP9.17ALOGPS
logP18.66ChemAxon
logS-7.9ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count47ChemAxon
Refractivity301.82 m³·mol⁻¹ChemAxon
Polarizability113.15 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 IDFDB027690  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound76043004  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available