NP-MRD: Showing NP-Card for Glycerol 1-(9Z-octadecenoate) 2-octanoate 3-tetradecanoate (NP0336055)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2024-09-11 04:32:00 UTC

Updated at

2024-09-11 04:32:00 UTC

NP-MRD ID

NP0336055

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Glycerol 1-(9Z-octadecenoate) 2-octanoate 3-tetradecanoate

Description

Glycerol 1-(9Z-octadecenoate) 2-octanoate 3-tetradecanoate 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. Based on a literature review very few articles have been published on Glycerol 1-(9Z-octadecenoate) 2-octanoate 3-tetradecanoate.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262307042D          

 49 48  0  0  0  0            999 V2000
   14.3920    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3289    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9605   -0.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6775    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6145    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9605    0.7658    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
   -9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    1.1783    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
   -9.1855    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    2.0033    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
   -8.4711    5.7158    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
   -7.7566    6.1283    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
   -7.0421    5.7158    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
    8.6762    5.7158    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
    7.2473    5.7158    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
   -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
   -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
    1.5315    2.4158    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
   -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
    1.5315    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
    0.8171    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
    0.8171    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
    1.5315    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 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 18  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 12  1  0  0  0  0
 30 27  1  0  0  0  0
 31 28  1  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 34 29  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
 40 38  1  0  0  0  0
 40 39  1  0  0  0  0
 41 35  1  0  0  0  0
 42 36  1  0  0  0  0
 43 37  1  0  0  0  0
 44 41  2  0  0  0  0
 45 42  2  0  0  0  0
 46 43  2  0  0  0  0
 47 38  1  0  0  0  0
 47 41  1  0  0  0  0
 48 39  1  0  0  0  0
 48 42  1  0  0  0  0
 49 40  1  0  0  0  0
 49 43  1  0  0  0  0
M  END


  Mrv2104 05262307042D          

 49 48  0  0  0  0            999 V2000
   14.3920    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3289    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9605   -0.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6775    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6145    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9605    0.7658    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
   -9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    1.1783    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
   -9.1855    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    2.0033    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
   -8.4711    5.7158    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
   -7.7566    6.1283    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
   -7.0421    5.7158    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
    8.6762    5.7158    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
    7.2473    5.7158    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
   -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
   -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
    1.5315    2.4158    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
   -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
    1.5315    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
    0.8171    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
    0.8171    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
    1.5315    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 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 18  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 12  1  0  0  0  0
 30 27  1  0  0  0  0
 31 28  1  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 34 29  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
 40 38  1  0  0  0  0
 40 39  1  0  0  0  0
 41 35  1  0  0  0  0
 42 36  1  0  0  0  0
 43 37  1  0  0  0  0
 44 41  2  0  0  0  0
 45 42  2  0  0  0  0
 46 43  2  0  0  0  0
 47 38  1  0  0  0  0
 47 41  1  0  0  0  0
 48 39  1  0  0  0  0
 48 42  1  0  0  0  0
 49 40  1  0  0  0  0
 49 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336055

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC\C=C\CCCCCCCC)OC(=O)CCCCCCC

> <INCHI_IDENTIFIER>
InChI=1/C43H80O6/c1-4-7-10-13-15-17-19-20-21-22-24-26-28-31-33-36-42(45)48-39-40(49-43(46)37-34-29-12-9-6-3)38-47-41(44)35-32-30-27-25-23-18-16-14-11-8-5-2/h20-21,40H,4-19,22-39H2,1-3H3/b21-20+

> <INCHI_KEY>
POKDRGLHIVFRJS-QZQOTICONA-N

> <FORMULA>
C43H80O6

> <MOLECULAR_WEIGHT>
693.107

> <EXACT_MASS>
692.595490296

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
129

> <JCHEM_AVERAGE_POLARIZABILITY>
91.26026893712697

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(octanoyloxy)-3-(tetradecanoyloxy)propyl (9E)-octadec-9-enoate

> <JCHEM_LOGP>
15.005676707666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.565867985366665

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
205.59890000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-(octanoyloxy)-3-(tetradecanoyloxy)propyl (9E)-octadec-9-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      26.865  10.669   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -21.147  10.669   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.526  -0.111   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      25.531  11.439   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -19.814  11.439   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.526   1.429   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      24.198  10.669   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -18.480  10.669   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.193   2.199   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      22.864  11.439   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -17.146  11.439   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.193   3.739   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      21.530  10.669   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -15.813  10.669   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      20.197  11.439   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -14.479  11.439   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      18.863  10.669   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -13.145  10.669   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      17.529  11.439   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.196  10.669   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.862  11.439   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.528  10.669   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -11.812  11.439   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.195  11.439   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -10.478  10.669   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.861  10.669   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -9.144  11.439   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.527  11.439   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.859   4.509   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -7.811  10.669   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.194  10.669   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.477  11.439   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.860  11.439   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.859   6.049   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.143  10.669   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.526  10.669   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.525   6.819   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.142  11.439   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.525  11.439   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.192  10.669   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -3.809  11.439   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.193  11.439   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.525   8.359   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -3.809  12.979   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       4.193  12.979   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       2.859   9.129   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -2.476  10.669   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       2.859  10.669   0.000  0.00  0.00           O+0
HETATM   49  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   29                                                       
CONECT   13   10   15                                                       
CONECT   14   11   16                                                       
CONECT   15   13   17                                                       
CONECT   16   14   18                                                       
CONECT   17   15   19                                                       
CONECT   18   16   23                                                       
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   24                                                       
CONECT   23   18   25                                                       
CONECT   24   22   26                                                       
CONECT   25   23   27                                                       
CONECT   26   24   28                                                       
CONECT   27   25   30                                                       
CONECT   28   26   31                                                       
CONECT   29   12   34                                                       
CONECT   30   27   32                                                       
CONECT   31   28   33                                                       
CONECT   32   30   35                                                       
CONECT   33   31   36                                                       
CONECT   34   29   37                                                       
CONECT   35   32   41                                                       
CONECT   36   33   42                                                       
CONECT   37   34   43                                                       
CONECT   38   40   47                                                       
CONECT   39   40   48                                                       
CONECT   40   38   39   49                                                  
CONECT   41   35   44   47                                                  
CONECT   42   36   45   48                                                  
CONECT   43   37   46   49                                                  
CONECT   44   41                                                            
CONECT   45   42                                                            
CONECT   46   43                                                            
CONECT   47   38   41                                                       
CONECT   48   39   42                                                       
CONECT   49   40   43                                                       
MASTER        0    0    0    0    0    0    0    0   49    0   96    0
END

View in JSmol

Synonyms

Value	Source
Glycerol 1-(9Z-octadecenoic acid) 2-octanoic acid 3-tetradecanoic acid	Generator

Chemical Formula

C₄₃H₈₀O₆

Average Mass

693.1070 Da

Monoisotopic Mass

692.59549 Da

IUPAC Name

2-(octanoyloxy)-3-(tetradecanoyloxy)propyl (9E)-octadec-9-enoate

Traditional Name

2-(octanoyloxy)-3-(tetradecanoyloxy)propyl (9E)-octadec-9-enoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC\C=C\CCCCCCCC)OC(=O)CCCCCCC

InChI Identifier

InChI=1/C43H80O6/c1-4-7-10-13-15-17-19-20-21-22-24-26-28-31-33-36-42(45)48-39-40(49-43(46)37-34-29-12-9-6-3)38-47-41(44)35-32-30-27-25-23-18-16-14-11-8-5-2/h20-21,40H,4-19,22-39H2,1-3H3/b21-20+

InChI Key

POKDRGLHIVFRJS-QZQOTICONA-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	15.01	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	41	ChemAxon
Refractivity	205.6 m³·mol⁻¹	ChemAxon
Polarizability	91.26 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

Not Available

Showing NP-Card for Glycerol 1-(9Z-octadecenoate) 2-octanoate 3-tetradecanoate (NP0336055)

MOL for NP0336055 (Glycerol 1-(9Z-octadecenoate) 2-octanoate 3-tetradecanoate)

3D MOL for NP0336055 (Glycerol 1-(9Z-octadecenoate) 2-octanoate 3-tetradecanoate)

3D SDF for NP0336055 (Glycerol 1-(9Z-octadecenoate) 2-octanoate 3-tetradecanoate)

3D-SDF for NP0336055 (Glycerol 1-(9Z-octadecenoate) 2-octanoate 3-tetradecanoate)

PDB for NP0336055 (Glycerol 1-(9Z-octadecenoate) 2-octanoate 3-tetradecanoate)

3D PDB for NP0336055 (Glycerol 1-(9Z-octadecenoate) 2-octanoate 3-tetradecanoate)

SMILES for NP0336055 (Glycerol 1-(9Z-octadecenoate) 2-octanoate 3-tetradecanoate)

INCHI for NP0336055 (Glycerol 1-(9Z-octadecenoate) 2-octanoate 3-tetradecanoate)

Structure for NP0336055 (Glycerol 1-(9Z-octadecenoate) 2-octanoate 3-tetradecanoate)

3D Structure for NP0336055 (Glycerol 1-(9Z-octadecenoate) 2-octanoate 3-tetradecanoate)