Np mrd loader

Showing NP-Card for TG(22:5(7Z,10Z,13Z,16Z,19Z)/18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6] (NP0338862)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2024-09-11 18:20:19 UTC
Updated at2024-09-11 18:20:19 UTC
NP-MRD IDNP0338862
Secondary Accession NumbersNone
Natural Product Identification
Common NameTG(22:5(7Z,10Z,13Z,16Z,19Z)/18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6]
DescriptionTG(22:5(7Z,10Z,13Z,16Z,19Z)/18:1(9Z)/22:6(4Z,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(22:5(7Z,10Z,13Z,16Z,19Z)/18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6] is an extremely weak basic (essentially neutral) compound (based on its pKa). TG(22:5(7Z,10Z,13Z,16Z,19Z)/18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6] can be biosynthesized from DG(22:5(7Z,10Z,13Z,16Z,19Z)/18:1(9Z)/0:0) And docosahexaenoyl-CoA; which is mediated by the enzyme diacylglycerol O-acyltransferase. In humans, TG(22:5(7Z,10Z,13Z,16Z,19Z)/18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6] is involved in the metabolic disorder called de novo triacylglycerol biosynthesis pathway.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0338862 (TG(22:5(7Z,10Z,13Z,16Z,19Z)/18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6])


  Mrv0541 02251204162D          

 72 71  0  0  1  0            999 V2000
   -1.6500    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    5.7158    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
    2.0625    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    7.1447    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
    4.5375    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   11.4315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875   10.7171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000   11.4315    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7250   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375   10.7171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9625   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750   11.4315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2000   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4375    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8500    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6750    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0875    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9125    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3250    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1500    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5625    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3875    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8000    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6250    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0375    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6250    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0375    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6250    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3875    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625   12.1460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625   13.5749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   17.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   17.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3125   10.7170    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
  5  6  1  0  0  0  0
  6  7  1  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
 21 20  1  1  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
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 30  1  4  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 34 33  1  4  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 37 36  1  4  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 40 39  1  4  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 43 42  1  4  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 21 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 53 52  1  4  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 56 55  1  4  0  0  0
 56 57  2  0  0  0  0
 57 58  1  0  0  0  0
 59 58  1  4  0  0  0
 59 60  2  0  0  0  0
 60 61  1  0  0  0  0
 62 61  1  4  0  0  0
 62 63  2  0  0  0  0
 63 64  1  0  0  0  0
 65 64  1  4  0  0  0
 65 66  2  0  0  0  0
 66 67  1  0  0  0  0
 68 67  1  4  0  0  0
 68 69  2  0  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
 21 72  1  6  0  0  0
M  END
Download

3D MOL for NP0338862 (TG(22:5(7Z,10Z,13Z,16Z,19Z)/18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6])

Download
3D SDF for NP0338862 (TG(22:5(7Z,10Z,13Z,16Z,19Z)/18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6])

  Mrv0541 02251204162D          

 72 71  0  0  1  0            999 V2000
   -1.6500    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    5.7158    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
    2.0625    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    7.1447    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
    4.5375    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   11.4315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875   10.7171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000   11.4315    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7250   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375   10.7171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9625   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750   11.4315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2000   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4375    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8500    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6750    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0875    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9125    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3250    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1500    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5625    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3875    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8000    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6250    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0375    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6250    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0375    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6250    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3875    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625   12.1460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625   13.5749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   17.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   17.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3125   10.7170    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
  5  6  1  0  0  0  0
  6  7  1  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
 21 20  1  1  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
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 30  1  4  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 34 33  1  4  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 37 36  1  4  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 40 39  1  4  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 43 42  1  4  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 21 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 53 52  1  4  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 56 55  1  4  0  0  0
 56 57  2  0  0  0  0
 57 58  1  0  0  0  0
 59 58  1  4  0  0  0
 59 60  2  0  0  0  0
 60 61  1  0  0  0  0
 62 61  1  4  0  0  0
 62 63  2  0  0  0  0
 63 64  1  0  0  0  0
 65 64  1  4  0  0  0
 65 66  2  0  0  0  0
 66 67  1  0  0  0  0
 68 67  1  4  0  0  0
 68 69  2  0  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
 21 72  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0338862

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C65H102O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-37-39-42-45-48-51-54-57-63(66)69-60-62(71-65(68)59-56-53-50-47-44-41-36-27-24-21-18-15-12-9-6-3)61-70-64(67)58-55-52-49-46-43-40-38-35-33-31-29-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,25-29,32-36,39-40,42-43,48,51,62H,4-6,9,12-15,18,21-24,30-31,37-38,41,44-47,49-50,52-61H2,1-3H3/t62-/m0/s1

> <INCHI_KEY>
PKSYBCOQZZXUCU-PNVGIOEQSA-N

> <FORMULA>
C65H102O6

> <MOLECULAR_WEIGHT>
979.5018

> <EXACT_MASS>
978.767640996

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
122.97777305627145

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-3-(docosa-7,10,13,16,19-pentaenoyloxy)-2-(octadec-9-enoyloxy)propyl docosa-4,7,10,13,16,19-hexaenoate

> <ALOGPS_LOGP>
9.97

> <JCHEM_LOGP>
20.805049114333332

> <ALOGPS_LOGS>
-8.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.567013933320493

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
319.1034999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
52

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.16e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-(docosa-7,10,13,16,19-pentaenoyloxy)-2-(octadec-9-enoyloxy)propyl docosa-4,7,10,13,16,19-hexaenoate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0338862 (TG(22:5(7Z,10Z,13Z,16Z,19Z)/18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6])
Download
PDB for NP0338862 (TG(22:5(7Z,10Z,13Z,16Z,19Z)/18:1(9Z)/22:6(4Z,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      -3.080   8.002   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.310   9.336   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.770   9.336   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  10.669   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.540  10.669   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.310  12.003   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.850  12.003   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.620  13.337   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.160  13.337   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.930  14.671   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.470  14.671   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.240  16.004   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.780  16.004   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.550  17.338   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.090  17.338   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.860  18.672   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      15.400  18.672   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.170  20.005   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      15.400  21.339   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      17.710  20.005   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      18.480  21.339   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      20.020  21.339   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      20.790  20.005   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      22.330  20.005   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      23.100  21.339   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      23.100  18.672   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      24.640  18.672   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      25.410  17.338   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      26.950  17.338   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      27.720  16.004   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      29.260  16.004   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      30.030  14.671   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      31.570  14.671   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      32.340  16.004   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      33.880  16.004   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      34.650  17.338   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      36.190  17.338   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      36.960  16.004   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      38.500  16.004   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      39.270  14.671   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      38.500  13.337   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      39.270  12.003   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      38.500  10.669   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      36.960  10.669   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      36.190   9.336   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      34.650   9.336   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      17.710  22.673   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      16.170  22.673   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      15.400  24.006   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      16.170  25.340   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      13.860  24.006   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      13.090  25.340   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      11.550  25.340   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      10.780  26.674   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       9.240  26.674   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       8.470  28.007   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       9.240  29.341   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       8.470  30.675   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       6.930  30.675   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       6.160  32.008   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       4.620  32.008   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       3.850  30.675   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       2.310  30.675   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       1.540  29.341   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       2.310  28.007   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       1.540  26.674   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       2.310  25.340   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       3.850  25.340   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       4.620  24.006   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       6.160  24.006   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       6.930  22.673   0.000  0.00  0.00           C+0
HETATM   72  H   UNK     0      19.250  20.005   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   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   47   72                                             
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   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45                                                            
CONECT   47   21   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   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   70                                                       
CONECT   70   69   71                                                       
CONECT   71   70                                                            
CONECT   72   21                                                            
MASTER        0    0    0    0    0    0    0    0   72    0  142    0
END

Download
3D PDB for NP0338862 (TG(22:5(7Z,10Z,13Z,16Z,19Z)/18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6])
Download
SMILES for NP0338862 (TG(22:5(7Z,10Z,13Z,16Z,19Z)/18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6])
[H][C@@](COC(=O)CCCCCC=CCC=CCC=CCC=CCC=CCC)(COC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)OC(=O)CCCCCCCC=CCCCCCCCC
Download
INCHI for NP0338862 (TG(22:5(7Z,10Z,13Z,16Z,19Z)/18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6])
InChI=1S/C65H102O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-37-39-42-45-48-51-54-57-63(66)69-60-62(71-65(68)59-56-53-50-47-44-41-36-27-24-21-18-15-12-9-6-3)61-70-64(67)58-55-52-49-46-43-40-38-35-33-31-29-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,25-29,32-36,39-40,42-43,48,51,62H,4-6,9,12-15,18,21-24,30-31,37-38,41,44-47,49-50,52-61H2,1-3H3/t62-/m0/s1
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC65H102O6
Average Mass979.5018 Da
Monoisotopic Mass978.76764 Da
IUPAC Name(2R)-3-(docosa-7,10,13,16,19-pentaenoyloxy)-2-(octadec-9-enoyloxy)propyl docosa-4,7,10,13,16,19-hexaenoate
Traditional Name(2R)-3-(docosa-7,10,13,16,19-pentaenoyloxy)-2-(octadec-9-enoyloxy)propyl docosa-4,7,10,13,16,19-hexaenoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCCCC=CCC=CCC=CCC=CCC=CCC)(COC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)OC(=O)CCCCCCCC=CCCCCCCCC
InChI Identifier
InChI=1S/C65H102O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-37-39-42-45-48-51-54-57-63(66)69-60-62(71-65(68)59-56-53-50-47-44-41-36-27-24-21-18-15-12-9-6-3)61-70-64(67)58-55-52-49-46-43-40-38-35-33-31-29-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,25-29,32-36,39-40,42-43,48,51,62H,4-6,9,12-15,18,21-24,30-31,37-38,41,44-47,49-50,52-61H2,1-3H3/t62-/m0/s1
InChI KeyPKSYBCOQZZXUCU-PNVGIOEQSA-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
logP9.97ALOGPS
logP20.81ChemAxon
logS-8.1ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count52ChemAxon
Refractivity319.1 m³·mol⁻¹ChemAxon
Polarizability122.98 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 IDFDB027696  
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