NP-MRD: Showing NP-Card for Glycerol trilinoleate (NP0333826)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2024-09-09 20:43:04 UTC

Updated at

2024-09-09 20:43:04 UTC

NP-MRD ID

NP0333826

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Glycerol trilinoleate

Description

Constituent of seed oils rich in linoleic acid, e.G., Sunflower oil. Glycerol trilinoleate is found in fats and oils.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05242323152D          

 75 74  0  0  0  0            999 V2000
  -13.8552    3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7223   -0.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5684   -2.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1408    3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0078   -0.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8539   -3.1382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4263    3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0078    0.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1395   -2.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7118    3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2934    0.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4250   -3.1382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9974    3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2934    1.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7105   -2.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2829    3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0078    2.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9961   -3.1382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5684    3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0078    3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2816   -2.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8539    3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2934    3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5671   -3.1382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1395    3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2934    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8526   -2.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4250    3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5789    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8526   -1.9007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8644    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1382   -1.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7105    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1499    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1382   -0.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9961    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4355    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4237   -0.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2816    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7210    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4237    0.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5671    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0065    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7092    0.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8526    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2921    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7092    1.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1382    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5776    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9948    2.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9948    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2803    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4237    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8631    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9948    3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4237    5.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8631    5.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7092    3.4618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7092    4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1487    4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2803    3.4618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2829    4.2868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7223    1.8118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9961   -3.9632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5684    2.2243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7223    3.4618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2816   -1.9007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1395    2.2243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0078    4.6993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1382   -3.1382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7105    3.0493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5789    5.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5671   -1.4882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 64  1  0  0  0  0
 16 19  2  0  0  0  0
 17 65  1  0  0  0  0
 17 20  2  0  0  0  0
 18 66  1  0  0  0  0
 18 21  2  0  0  0  0
 19 67  1  0  0  0  0
 19 22  1  0  0  0  0
 20 68  1  0  0  0  0
 20 23  1  0  0  0  0
 21 69  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 70  1  0  0  0  0
 25 28  2  0  0  0  0
 26 71  1  0  0  0  0
 26 29  2  0  0  0  0
 27 72  1  0  0  0  0
 27 30  2  0  0  0  0
 28 73  1  0  0  0  0
 28 31  1  0  0  0  0
 29 74  1  0  0  0  0
 29 32  1  0  0  0  0
 30 75  1  0  0  0  0
 30 33  1  0  0  0  0
 31 34  1  0  0  0  0
 32 35  1  0  0  0  0
 33 36  1  0  0  0  0
 34 37  1  0  0  0  0
 35 38  1  0  0  0  0
 36 39  1  0  0  0  0
 37 40  1  0  0  0  0
 38 41  1  0  0  0  0
 39 42  1  0  0  0  0
 40 43  1  0  0  0  0
 41 44  1  0  0  0  0
 42 45  1  0  0  0  0
 43 46  1  0  0  0  0
 44 47  1  0  0  0  0
 45 48  1  0  0  0  0
 46 49  1  0  0  0  0
 47 50  1  0  0  0  0
 48 51  1  0  0  0  0
 49 55  1  0  0  0  0
 50 56  1  0  0  0  0
 51 57  1  0  0  0  0
 52 54  1  0  0  0  0
 52 61  1  0  0  0  0
 53 54  1  0  0  0  0
 53 62  1  0  0  0  0
 54 63  1  0  0  0  0
 55 58  2  0  0  0  0
 55 61  1  0  0  0  0
 56 59  2  0  0  0  0
 56 62  1  0  0  0  0
 57 60  2  0  0  0  0
 57 63  1  0  0  0  0
M  END


  Mrv2104 05242323152D          

 75 74  0  0  0  0            999 V2000
  -13.8552    3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7223   -0.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5684   -2.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1408    3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0078   -0.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8539   -3.1382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4263    3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0078    0.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1395   -2.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7118    3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2934    0.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4250   -3.1382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9974    3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2934    1.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7105   -2.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2829    3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0078    2.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9961   -3.1382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5684    3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0078    3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2816   -2.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8539    3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2934    3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5671   -3.1382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1395    3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2934    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8526   -2.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4250    3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5789    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8526   -1.9007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8644    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1382   -1.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7105    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1499    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1382   -0.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9961    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4355    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4237   -0.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2816    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7210    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4237    0.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5671    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0065    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7092    0.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8526    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2921    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7092    1.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1382    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5776    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9948    2.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9948    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2803    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4237    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8631    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9948    3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4237    5.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8631    5.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7092    3.4618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7092    4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1487    4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2803    3.4618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2829    4.2868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7223    1.8118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9961   -3.9632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5684    2.2243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7223    3.4618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2816   -1.9007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1395    2.2243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0078    4.6993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1382   -3.1382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7105    3.0493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5789    5.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5671   -1.4882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 64  1  0  0  0  0
 16 19  2  0  0  0  0
 17 65  1  0  0  0  0
 17 20  2  0  0  0  0
 18 66  1  0  0  0  0
 18 21  2  0  0  0  0
 19 67  1  0  0  0  0
 19 22  1  0  0  0  0
 20 68  1  0  0  0  0
 20 23  1  0  0  0  0
 21 69  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 70  1  0  0  0  0
 25 28  2  0  0  0  0
 26 71  1  0  0  0  0
 26 29  2  0  0  0  0
 27 72  1  0  0  0  0
 27 30  2  0  0  0  0
 28 73  1  0  0  0  0
 28 31  1  0  0  0  0
 29 74  1  0  0  0  0
 29 32  1  0  0  0  0
 30 75  1  0  0  0  0
 30 33  1  0  0  0  0
 31 34  1  0  0  0  0
 32 35  1  0  0  0  0
 33 36  1  0  0  0  0
 34 37  1  0  0  0  0
 35 38  1  0  0  0  0
 36 39  1  0  0  0  0
 37 40  1  0  0  0  0
 38 41  1  0  0  0  0
 39 42  1  0  0  0  0
 40 43  1  0  0  0  0
 41 44  1  0  0  0  0
 42 45  1  0  0  0  0
 43 46  1  0  0  0  0
 44 47  1  0  0  0  0
 45 48  1  0  0  0  0
 46 49  1  0  0  0  0
 47 50  1  0  0  0  0
 48 51  1  0  0  0  0
 49 55  1  0  0  0  0
 50 56  1  0  0  0  0
 51 57  1  0  0  0  0
 52 54  1  0  0  0  0
 52 61  1  0  0  0  0
 53 54  1  0  0  0  0
 53 62  1  0  0  0  0
 54 63  1  0  0  0  0
 55 58  2  0  0  0  0
 55 61  1  0  0  0  0
 56 59  2  0  0  0  0
 56 62  1  0  0  0  0
 57 60  2  0  0  0  0
 57 63  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0333826

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(CCCCC)=C(\[H])C\C([H])=C(\[H])CCCCCCCC(=O)OCC(COC(=O)CCCCCCC\C([H])=C(\[H])C\C([H])=C(\[H])CCCCC)OC(=O)CCCCCCC\C([H])=C(/[H])C\C([H])=C(/[H])CCCCC

> <INCHI_IDENTIFIER>
InChI=1/C57H98O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16-21,25-30,54H,4-15,22-24,31-53H2,1-3H3/b19-16-,20-17+,21-18+,28-25-,29-26-,30-27+

> <INCHI_KEY>
HBOQXIRUPVQLKX-FTYILEIYNA-N

> <FORMULA>
C57H98O6

> <MOLECULAR_WEIGHT>
879.405

> <EXACT_MASS>
878.736340876

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
161

> <JCHEM_AVERAGE_POLARIZABILITY>
111.30794533909103

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(9E,12E)-octadeca-9,12-dienoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl (9Z,12E)-octadeca-9,12-dienoate

> <JCHEM_LOGP>
19.420029734333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.5658679853667286

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
275.59590000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
50

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-[(9E,12E)-octadeca-9,12-dienoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl (9Z,12E)-octadeca-9,12-dienoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-MAY-23         0                                  
HETATM    1  C   UNK     0     -25.863   5.692   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.148  -1.238   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -17.861  -5.088   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -24.529   6.462   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.815  -0.468   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -16.527  -5.858   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -23.196   5.692   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.815   1.072   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -15.194  -5.088   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -21.862   6.462   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.481   1.842   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -13.860  -5.858   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -20.528   5.692   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      15.481   3.382   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -12.526  -5.088   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -19.195   6.462   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.815   4.152   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -11.193  -5.858   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -17.861   5.692   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.815   5.692   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -9.859  -5.088   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -16.527   6.462   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.481   6.462   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -8.525  -5.858   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -15.194   5.692   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      15.481   8.002   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -7.192  -5.088   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -13.860   6.462   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.147   8.772   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -7.192  -3.548   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -13.860   8.002   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.814   8.002   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.858  -2.778   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -12.526   8.772   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.480   8.772   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.858  -1.238   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -11.193   8.002   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.146   8.002   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.524  -0.468   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -9.859   8.772   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.813   8.772   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -4.524   1.072   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -8.525   8.002   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       7.479   8.002   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -3.191   1.842   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -7.192   8.772   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.145   8.772   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -3.191   3.382   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -5.858   8.002   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       4.812   8.002   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -1.857   4.152   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -1.857   8.772   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       0.810   8.772   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -0.523   8.002   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -4.524   8.772   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       3.478   8.772   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -1.857   5.692   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      -4.524  10.312   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       3.478  10.312   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      -3.191   6.462   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      -3.191   8.002   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       2.144   8.002   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      -0.523   6.462   0.000  0.00  0.00           O+0
HETATM   64  H   UNK     0     -19.195   8.002   0.000  0.00  0.00           H+0
HETATM   65  H   UNK     0      18.148   3.382   0.000  0.00  0.00           H+0
HETATM   66  H   UNK     0     -11.193  -7.398   0.000  0.00  0.00           H+0
HETATM   67  H   UNK     0     -17.861   4.152   0.000  0.00  0.00           H+0
HETATM   68  H   UNK     0      18.148   6.462   0.000  0.00  0.00           H+0
HETATM   69  H   UNK     0      -9.859  -3.548   0.000  0.00  0.00           H+0
HETATM   70  H   UNK     0     -15.194   4.152   0.000  0.00  0.00           H+0
HETATM   71  H   UNK     0      16.815   8.772   0.000  0.00  0.00           H+0
HETATM   72  H   UNK     0      -5.858  -5.858   0.000  0.00  0.00           H+0
HETATM   73  H   UNK     0     -12.526   5.692   0.000  0.00  0.00           H+0
HETATM   74  H   UNK     0      14.147  10.312   0.000  0.00  0.00           H+0
HETATM   75  H   UNK     0      -8.525  -2.778   0.000  0.00  0.00           H+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   64   19                                                  
CONECT   17   14   65   20                                                  
CONECT   18   15   66   21                                                  
CONECT   19   16   67   22                                                  
CONECT   20   17   68   23                                                  
CONECT   21   18   69   24                                                  
CONECT   22   19   25                                                       
CONECT   23   20   26                                                       
CONECT   24   21   27                                                       
CONECT   25   22   70   28                                                  
CONECT   26   23   71   29                                                  
CONECT   27   24   72   30                                                  
CONECT   28   25   73   31                                                  
CONECT   29   26   74   32                                                  
CONECT   30   27   75   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   55                                                       
CONECT   50   47   56                                                       
CONECT   51   48   57                                                       
CONECT   52   54   61                                                       
CONECT   53   54   62                                                       
CONECT   54   52   53   63                                                  
CONECT   55   49   58   61                                                  
CONECT   56   50   59   62                                                  
CONECT   57   51   60   63                                                  
CONECT   58   55                                                            
CONECT   59   56                                                            
CONECT   60   57                                                            
CONECT   61   52   55                                                       
CONECT   62   53   56                                                       
CONECT   63   54   57                                                       
CONECT   64   16                                                            
CONECT   65   17                                                            
CONECT   66   18                                                            
CONECT   67   19                                                            
CONECT   68   20                                                            
CONECT   69   21                                                            
CONECT   70   25                                                            
CONECT   71   26                                                            
CONECT   72   27                                                            
CONECT   73   28                                                            
CONECT   74   29                                                            
CONECT   75   30                                                            
MASTER        0    0    0    0    0    0    0    0   75    0  148    0
END

View in JSmol

Synonyms

Value	Source
Glycerol trilinoleic acid	Generator

Chemical Formula

C₅₇H₉₈O₆

Average Mass

879.4050 Da

Monoisotopic Mass

878.73634 Da

IUPAC Name

2-[(9E,12E)-octadeca-9,12-dienoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl (9Z,12E)-octadeca-9,12-dienoate

Traditional Name

2-[(9E,12E)-octadeca-9,12-dienoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl (9Z,12E)-octadeca-9,12-dienoate

CAS Registry Number

Not Available

SMILES

[H]\C(CCCCC)=C(\[H])C\C([H])=C(\[H])CCCCCCCC(=O)OCC(COC(=O)CCCCCCC\C([H])=C(\[H])C\C([H])=C(\[H])CCCCC)OC(=O)CCCCCCC\C([H])=C(/[H])C\C([H])=C(/[H])CCCCC

InChI Identifier

InChI=1/C57H98O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16-21,25-30,54H,4-15,22-24,31-53H2,1-3H3/b19-16-,20-17+,21-18+,28-25-,29-26-,30-27+

InChI Key

HBOQXIRUPVQLKX-FTYILEIYNA-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
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	19.42	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	50	ChemAxon
Refractivity	275.6 m³·mol⁻¹	ChemAxon
Polarizability	111.31 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

Tayeb AH, Hubbe MA, Zhang Y, Rojas OJ: Effect of Lipoxygenase Oxidation on Surface Deposition of Unsaturated Fatty Acids. Langmuir. 2017 May 9;33(18):4559-4566. doi: 10.1021/acs.langmuir.7b00908. Epub 2017 Apr 29. [PubMed:28410438 ]
Bierla K, Flis-Borsuk A, Suchocki P, Szpunar J, Lobinski R: Speciation of Selenium in Selenium-Enriched Sunflower Oil by High-Performance Liquid Chromatography-Inductively Coupled Plasma Mass Spectrometry/Electrospray-Orbitrap Tandem Mass Spectrometry. J Agric Food Chem. 2016 Jun 22;64(24):4975-81. doi: 10.1021/acs.jafc.6b01297. Epub 2016 Jun 7. [PubMed:27214173 ]
Gotoh N, Noguchi Y, Ishihara A, Yamaguchi K, Mizobe H, Nagai T, Otake I, Ichioka K, Wada S: Highly unsaturated fatty acid might act as an antioxidant in emulsion system oxidized by azo compound. J Oleo Sci. 2010;59(12):631-9. doi: 10.5650/jos.59.631. [PubMed:21099140 ]

Showing NP-Card for Glycerol trilinoleate (NP0333826)

MOL for NP0333826 (Glycerol trilinoleate)

3D MOL for NP0333826 (Glycerol trilinoleate)

3D SDF for NP0333826 (Glycerol trilinoleate)

3D-SDF for NP0333826 (Glycerol trilinoleate)

PDB for NP0333826 (Glycerol trilinoleate)

3D PDB for NP0333826 (Glycerol trilinoleate)

SMILES for NP0333826 (Glycerol trilinoleate)

INCHI for NP0333826 (Glycerol trilinoleate)

Structure for NP0333826 (Glycerol trilinoleate)

3D Structure for NP0333826 (Glycerol trilinoleate)