NP-MRD: Showing NP-Card for Trierucin (NP0337954)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2024-09-11 13:11:51 UTC

Updated at

2024-09-11 13:11:52 UTC

NP-MRD ID

NP0337954

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Trierucin

Description

Trierucin 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. Trierucin was first documented in 2008 (PMID: 18631243). Based on a literature review a small amount of articles have been published on Trierucin (PMID: 31798607) (PMID: 22642539) (PMID: 22189598).

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262315442D          

 75 74  0  0  0  0            999 V2000
  -16.3302    4.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1065    2.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7566   -8.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6158    4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3920    2.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7566   -7.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9013    4.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3920    3.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0421   -7.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1868    4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6775    3.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0421   -6.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4724    4.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6775    4.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3276   -6.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7579    4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9631    4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3276   -5.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0434    4.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9631    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6132   -5.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3289    4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2486    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6132   -4.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6145    4.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5341    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8987   -3.7717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9000    4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8197    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8987   -2.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1052    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1842   -2.5342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1855    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3907    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1842   -1.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4711    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6762    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4698   -1.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7566    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9618    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4698   -0.4717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0421    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2473    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7553   -0.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3276    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5328    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7553    0.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6132    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8184    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0408    1.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8987    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1039    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0408    2.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1842    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3894    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3263    2.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4698    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6749    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3263    3.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7553    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9605    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6119    3.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6119    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8171    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1026    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0408    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6119    4.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0408    6.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    6.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3263    4.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3263    5.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5315    5.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1026    4.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 16  1  0  0  0  0
 20 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  1  0  0  0  0
 24 21  1  0  0  0  0
 25 22  1  0  0  0  0
 26 23  1  0  0  0  0
 27 24  1  0  0  0  0
 28 25  2  0  0  0  0
 29 26  2  0  0  0  0
 30 27  2  0  0  0  0
 31 28  1  0  0  0  0
 32 29  1  0  0  0  0
 33 30  1  0  0  0  0
 34 31  1  0  0  0  0
 35 32  1  0  0  0  0
 36 33  1  0  0  0  0
 37 34  1  0  0  0  0
 38 35  1  0  0  0  0
 39 36  1  0  0  0  0
 40 37  1  0  0  0  0
 41 38  1  0  0  0  0
 42 39  1  0  0  0  0
 43 40  1  0  0  0  0
 44 41  1  0  0  0  0
 45 42  1  0  0  0  0
 46 43  1  0  0  0  0
 47 44  1  0  0  0  0
 48 45  1  0  0  0  0
 49 46  1  0  0  0  0
 50 47  1  0  0  0  0
 51 48  1  0  0  0  0
 52 49  1  0  0  0  0
 53 50  1  0  0  0  0
 54 51  1  0  0  0  0
 55 52  1  0  0  0  0
 56 53  1  0  0  0  0
 57 54  1  0  0  0  0
 58 55  1  0  0  0  0
 59 56  1  0  0  0  0
 60 57  1  0  0  0  0
 61 58  1  0  0  0  0
 62 59  1  0  0  0  0
 63 60  1  0  0  0  0
 66 64  1  0  0  0  0
 66 65  1  0  0  0  0
 67 61  1  0  0  0  0
 68 62  1  0  0  0  0
 69 63  1  0  0  0  0
 70 67  2  0  0  0  0
 71 68  2  0  0  0  0
 72 69  2  0  0  0  0
 73 64  1  0  0  0  0
 73 67  1  0  0  0  0
 74 65  1  0  0  0  0
 74 68  1  0  0  0  0
 75 66  1  0  0  0  0
 75 69  1  0  0  0  0
M  END


  Mrv2104 05262315442D          

 75 74  0  0  0  0            999 V2000
  -16.3302    4.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1065    2.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7566   -8.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6158    4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3920    2.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7566   -7.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9013    4.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3920    3.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0421   -7.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1868    4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6775    3.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0421   -6.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4724    4.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6775    4.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3276   -6.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7579    4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9631    4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3276   -5.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0434    4.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9631    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6132   -5.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3289    4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2486    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6132   -4.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6145    4.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5341    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8987   -3.7717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9000    4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8197    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8987   -2.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1052    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1842   -2.5342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1855    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3907    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1842   -1.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4711    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6762    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4698   -1.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7566    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9618    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4698   -0.4717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0421    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2473    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7553   -0.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3276    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5328    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7553    0.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6132    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8184    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0408    1.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8987    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1039    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0408    2.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1842    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3894    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3263    2.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4698    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6749    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3263    3.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7553    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9605    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6119    3.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6119    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8171    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1026    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0408    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6119    4.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0408    6.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    6.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3263    4.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3263    5.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5315    5.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1026    4.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 16  1  0  0  0  0
 20 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  1  0  0  0  0
 24 21  1  0  0  0  0
 25 22  1  0  0  0  0
 26 23  1  0  0  0  0
 27 24  1  0  0  0  0
 28 25  2  0  0  0  0
 29 26  2  0  0  0  0
 30 27  2  0  0  0  0
 31 28  1  0  0  0  0
 32 29  1  0  0  0  0
 33 30  1  0  0  0  0
 34 31  1  0  0  0  0
 35 32  1  0  0  0  0
 36 33  1  0  0  0  0
 37 34  1  0  0  0  0
 38 35  1  0  0  0  0
 39 36  1  0  0  0  0
 40 37  1  0  0  0  0
 41 38  1  0  0  0  0
 42 39  1  0  0  0  0
 43 40  1  0  0  0  0
 44 41  1  0  0  0  0
 45 42  1  0  0  0  0
 46 43  1  0  0  0  0
 47 44  1  0  0  0  0
 48 45  1  0  0  0  0
 49 46  1  0  0  0  0
 50 47  1  0  0  0  0
 51 48  1  0  0  0  0
 52 49  1  0  0  0  0
 53 50  1  0  0  0  0
 54 51  1  0  0  0  0
 55 52  1  0  0  0  0
 56 53  1  0  0  0  0
 57 54  1  0  0  0  0
 58 55  1  0  0  0  0
 59 56  1  0  0  0  0
 60 57  1  0  0  0  0
 61 58  1  0  0  0  0
 62 59  1  0  0  0  0
 63 60  1  0  0  0  0
 66 64  1  0  0  0  0
 66 65  1  0  0  0  0
 67 61  1  0  0  0  0
 68 62  1  0  0  0  0
 69 63  1  0  0  0  0
 70 67  2  0  0  0  0
 71 68  2  0  0  0  0
 72 69  2  0  0  0  0
 73 64  1  0  0  0  0
 73 67  1  0  0  0  0
 74 65  1  0  0  0  0
 74 68  1  0  0  0  0
 75 66  1  0  0  0  0
 75 69  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337954

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCC\C=C\CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCCCC\C=C\CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1/C69H128O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-67(70)73-64-66(75-69(72)63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)65-74-68(71)62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,66H,4-24,31-65H2,1-3H3/b28-25-,29-26+,30-27+

> <INCHI_KEY>
XDSPGKDYYRNYJI-UCTUUELPNA-N

> <FORMULA>
C69H128O6

> <MOLECULAR_WEIGHT>
1053.777

> <EXACT_MASS>
1052.971091842

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
203

> <JCHEM_AVERAGE_POLARIZABILITY>
143.9367845636262

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(13E)-docos-13-enoyloxy]-3-[(13Z)-docos-13-enoyloxy]propan-2-yl (13E)-docos-13-enoate

> <JCHEM_LOGP>
25.84061868433333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.565867985366662

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
327.4580999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
65

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
1-[(13E)-docos-13-enoyloxy]-3-[(13Z)-docos-13-enoyloxy]propan-2-yl (13E)-docos-13-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0     -30.483   8.359   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      28.199   3.739   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -14.479 -16.281   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -29.149   9.129   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      26.865   4.509   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -14.479 -14.741   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -27.816   8.359   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      26.865   6.049   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -13.145 -13.971   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -26.482   9.129   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      25.531   6.819   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -13.145 -12.431   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -25.148   8.359   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      25.531   8.359   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -11.812 -11.661   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -23.815   9.129   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      24.198   9.129   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -11.812 -10.121   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -22.481   8.359   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      24.198  10.669   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -10.478  -9.351   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -21.147   9.129   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      22.864  11.439   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -10.478  -7.811   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -19.814   8.359   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      21.530  10.669   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -9.144  -7.041   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -18.480   9.129   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      20.197  11.439   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -9.144  -5.501   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -18.480  10.669   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      18.863  10.669   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -7.811  -4.731   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -17.146  11.439   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      17.529  11.439   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -7.811  -3.191   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -15.813  10.669   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      16.196  10.669   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -6.477  -2.421   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -14.479  11.439   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      14.862  11.439   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -6.477  -0.881   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -13.145  10.669   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      13.528  10.669   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -5.143  -0.111   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -11.812  11.439   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      12.195  11.439   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -5.143   1.429   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -10.478  10.669   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      10.861  10.669   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -3.809   2.199   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -9.144  11.439   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       9.527  11.439   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -3.809   3.739   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -7.811  10.669   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       8.194  10.669   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -2.476   4.509   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -6.477  11.439   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       6.860  11.439   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -2.476   6.049   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -5.143  10.669   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       5.526  10.669   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      -1.142   6.819   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      -1.142  11.439   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       1.525  11.439   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       0.192  10.669   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      -3.809  11.439   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       4.193  11.439   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      -1.142   8.359   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0      -3.809  12.979   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0       4.193  12.979   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      -2.476   9.129   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      -2.476  10.669   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0       2.859  10.669   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0       0.192   9.129   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    6                                                            
CONECT    4    1    7                                                       
CONECT    5    2    8                                                       
CONECT    6    3    9                                                       
CONECT    7    4   10                                                       
CONECT    8    5   11                                                       
CONECT    9    6   12                                                       
CONECT   10    7   13                                                       
CONECT   11    8   14                                                       
CONECT   12    9   15                                                       
CONECT   13   10   16                                                       
CONECT   14   11   17                                                       
CONECT   15   12   18                                                       
CONECT   16   13   19                                                       
CONECT   17   14   20                                                       
CONECT   18   15   21                                                       
CONECT   19   16   22                                                       
CONECT   20   17   23                                                       
CONECT   21   18   24                                                       
CONECT   22   19   25                                                       
CONECT   23   20   26                                                       
CONECT   24   21   27                                                       
CONECT   25   22   28                                                       
CONECT   26   23   29                                                       
CONECT   27   24   30                                                       
CONECT   28   25   31                                                       
CONECT   29   26   32                                                       
CONECT   30   27   33                                                       
CONECT   31   28   34                                                       
CONECT   32   29   35                                                       
CONECT   33   30   36                                                       
CONECT   34   31   37                                                       
CONECT   35   32   38                                                       
CONECT   36   33   39                                                       
CONECT   37   34   40                                                       
CONECT   38   35   41                                                       
CONECT   39   36   42                                                       
CONECT   40   37   43                                                       
CONECT   41   38   44                                                       
CONECT   42   39   45                                                       
CONECT   43   40   46                                                       
CONECT   44   41   47                                                       
CONECT   45   42   48                                                       
CONECT   46   43   49                                                       
CONECT   47   44   50                                                       
CONECT   48   45   51                                                       
CONECT   49   46   52                                                       
CONECT   50   47   53                                                       
CONECT   51   48   54                                                       
CONECT   52   49   55                                                       
CONECT   53   50   56                                                       
CONECT   54   51   57                                                       
CONECT   55   52   58                                                       
CONECT   56   53   59                                                       
CONECT   57   54   60                                                       
CONECT   58   55   61                                                       
CONECT   59   56   62                                                       
CONECT   60   57   63                                                       
CONECT   61   58   67                                                       
CONECT   62   59   68                                                       
CONECT   63   60   69                                                       
CONECT   64   66   73                                                       
CONECT   65   66   74                                                       
CONECT   66   64   65   75                                                  
CONECT   67   61   70   73                                                  
CONECT   68   62   71   74                                                  
CONECT   69   63   72   75                                                  
CONECT   70   67                                                            
CONECT   71   68                                                            
CONECT   72   69                                                            
CONECT   73   64   67                                                       
CONECT   74   65   68                                                       
CONECT   75   66   69                                                       
MASTER        0    0    0    0    0    0    0    0   75    0  148    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₆₉H₁₂₈O₆

Average Mass

1053.7770 Da

Monoisotopic Mass

1052.97109 Da

IUPAC Name

1-[(13E)-docos-13-enoyloxy]-3-[(13Z)-docos-13-enoyloxy]propan-2-yl (13E)-docos-13-enoate

Traditional Name

1-[(13E)-docos-13-enoyloxy]-3-[(13Z)-docos-13-enoyloxy]propan-2-yl (13E)-docos-13-enoate

CAS Registry Number

Not Available

SMILES

CCCCCCCC\C=C\CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCCCC\C=C\CCCCCCCC

InChI Identifier

InChI=1/C69H128O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-67(70)73-64-66(75-69(72)63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)65-74-68(71)62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,66H,4-24,31-65H2,1-3H3/b28-25-,29-26+,30-27+

InChI Key

XDSPGKDYYRNYJI-UCTUUELPNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

This compound 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.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerolipids

Sub Class

Triradylcglycerols

Direct Parent

Triacylglycerols

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 Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	25.84	ChemAxon
pKa (Strongest Basic)	-6.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	78.9 Å²	ChemAxon
Rotatable Bond Count	65	ChemAxon
Refractivity	327.46 m³·mol⁻¹	ChemAxon
Polarizability	143.94 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Jeppson S, Demski K, Carlsson AS, Zhu LH, Banas A, Stymne S, Lager I: Crambe hispanica Subsp. abyssinica Diacylglycerol Acyltransferase Specificities Towards Diacylglycerols and Acyl-CoA Reveal Combinatorial Effects That Greatly Affect Enzymatic Activity and Specificity. Front Plant Sci. 2019 Nov 12;10:1442. doi: 10.3389/fpls.2019.01442. eCollection 2019. [PubMed:31798607 ]
Li X, van Loo EN, Gruber J, Fan J, Guan R, Frentzen M, Stymne S, Zhu LH: Development of ultra-high erucic acid oil in the industrial oil crop Crambe abyssinica. Plant Biotechnol J. 2012 Sep;10(7):862-70. doi: 10.1111/j.1467-7652.2012.00709.x. Epub 2012 May 30. [PubMed:22642539 ]
Cappa M, Bizzarri C, Petroni A, Carta G, Cordeddu L, Valeriani M, Vollono C, De Pasquale L, Blasevich M, Banni S: A mixture of oleic, erucic and conjugated linoleic acids modulates cerebrospinal fluid inflammatory markers and improve somatosensorial evoked potential in X-linked adrenoleukodystrophy female carriers. J Inherit Metab Dis. 2012 Sep;35(5):899-907. doi: 10.1007/s10545-011-9432-3. Epub 2011 Dec 22. [PubMed:22189598 ]
Xu J, Francis T, Mietkiewska E, Giblin EM, Barton DL, Zhang Y, Zhang M, Taylor DC: Cloning and characterization of an acyl-CoA-dependent diacylglycerol acyltransferase 1 (DGAT1) gene from Tropaeolum majus, and a study of the functional motifs of the DGAT protein using site-directed mutagenesis to modify enzyme activity and oil content. Plant Biotechnol J. 2008 Oct;6(8):799-818. doi: 10.1111/j.1467-7652.2008.00358.x. Epub 2008 Jul 7. [PubMed:18631243 ]

Showing NP-Card for Trierucin (NP0337954)

MOL for NP0337954 (Trierucin)

3D MOL for NP0337954 (Trierucin)

3D SDF for NP0337954 (Trierucin)

3D-SDF for NP0337954 (Trierucin)

PDB for NP0337954 (Trierucin)

3D PDB for NP0337954 (Trierucin)

SMILES for NP0337954 (Trierucin)

INCHI for NP0337954 (Trierucin)

Structure for NP0337954 (Trierucin)

3D Structure for NP0337954 (Trierucin)