NP-MRD: Showing NP-Card for Glycerol tritridecanoate (NP0333366)

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Record Information

Version

2.0

Created at

2024-06-04 20:52:46 UTC

Updated at

2024-09-03 04:22:06 UTC

NP-MRD ID

NP0333366

Natural Product DOI

https://doi.org/10.57994/2740

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Glycerol tritridecanoate

Description

Glycerol tritridecanoate, also known as tritridecanoin, 8CI, 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. Glycerol tritridecanoate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 05061305432D          

 48 47  0  0  0  0            999 V2000
  -10.6145    6.1283    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  1  0  0  0  0
 29 26  1  0  0  0  0
 30 27  1  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
 39 37  1  0  0  0  0
 39 38  1  0  0  0  0
 40 34  1  0  0  0  0
 41 35  1  0  0  0  0
 42 36  1  0  0  0  0
 43 40  2  0  0  0  0
 44 41  2  0  0  0  0
 45 42  2  0  0  0  0
 46 37  1  0  0  0  0
 46 40  1  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
M  END


  Mrv0541 05061305432D          

 48 47  0  0  0  0            999 V2000
  -10.6145    6.1283    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  1  0  0  0  0
 29 26  1  0  0  0  0
 30 27  1  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
 39 37  1  0  0  0  0
 39 38  1  0  0  0  0
 40 34  1  0  0  0  0
 41 35  1  0  0  0  0
 42 36  1  0  0  0  0
 43 40  2  0  0  0  0
 44 41  2  0  0  0  0
 45 42  2  0  0  0  0
 46 37  1  0  0  0  0
 46 40  1  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
M  END
> <DATABASE_ID>
NP0333366

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C42H80O6/c1-4-7-10-13-16-19-22-25-28-31-34-40(43)46-37-39(48-42(45)36-33-30-27-24-21-18-15-12-9-6-3)38-47-41(44)35-32-29-26-23-20-17-14-11-8-5-2/h39H,4-38H2,1-3H3

> <INCHI_KEY>
UDXANBFMQUOKTQ-UHFFFAOYSA-N

> <FORMULA>
C42H80O6

> <MOLECULAR_WEIGHT>
681.081

> <EXACT_MASS>
680.595490292

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
91.07476428011188

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-bis(tridecanoyloxy)propan-2-yl tridecanoate

> <ALOGPS_LOGP>
10.07

> <JCHEM_LOGP>
14.92302969933333

> <ALOGPS_LOGS>
-7.73

> <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>
199.88130000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.26e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-bis(tridecanoyloxy)propan-2-yl tridecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0     -19.814  11.439   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      20.197  11.439   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.144  -5.501   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -18.480  10.669   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      18.863  10.669   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.811  -4.731   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -17.146  11.439   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.529  11.439   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -7.811  -3.191   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -15.813  10.669   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.196  10.669   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.477  -2.421   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -14.479  11.439   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.862  11.439   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.477  -0.881   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -13.145  10.669   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.528  10.669   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.143  -0.111   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -11.812  11.439   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.195  11.439   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.143   1.429   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -10.478  10.669   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.861  10.669   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.809   2.199   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -9.144  11.439   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.527  11.439   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.809   3.739   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -7.811  10.669   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.194  10.669   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.476   4.509   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.477  11.439   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.860  11.439   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.476   6.049   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.143  10.669   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.526  10.669   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.142   6.819   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.142  11.439   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.525  11.439   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.192  10.669   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.809  11.439   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.193  11.439   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.142   8.359   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -3.809  12.979   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       4.193  12.979   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -2.476   9.129   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -2.476  10.669   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       2.859  10.669   0.000  0.00  0.00           O+0
HETATM   48  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   40                                                       
CONECT   35   32   41                                                       
CONECT   36   33   42                                                       
CONECT   37   39   46                                                       
CONECT   38   39   47                                                       
CONECT   39   37   38   48                                                  
CONECT   40   34   43   46                                                  
CONECT   41   35   44   47                                                  
CONECT   42   36   45   48                                                  
CONECT   43   40                                                            
CONECT   44   41                                                            
CONECT   45   42                                                            
CONECT   46   37   40                                                       
CONECT   47   38   41                                                       
CONECT   48   39   42                                                       
MASTER        0    0    0    0    0    0    0    0   48    0   94    0
END

View in JSmol

Synonyms

Value	Source
Glycerol tritridecanoic acid	Generator
1,2,3-Propanetriyl tritridecanoate, 9ci	HMDB
Tritridecanoin, 8ci	HMDB

Chemical Formula

C₄₂H₈₀O₆

Average Mass

681.0810 Da

Monoisotopic Mass

680.59549 Da

IUPAC Name

1,3-bis(tridecanoyloxy)propan-2-yl tridecanoate

Traditional Name

1,3-bis(tridecanoyloxy)propan-2-yl tridecanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCC

InChI Identifier

InChI=1S/C42H80O6/c1-4-7-10-13-16-19-22-25-28-31-34-40(43)46-37-39(48-42(45)36-33-30-27-24-21-18-15-12-9-6-3)38-47-41(44)35-32-29-26-23-20-17-14-11-8-5-2/h39H,4-38H2,1-3H3

InChI Key

UDXANBFMQUOKTQ-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	bgnzk@missouri.edu	Sumner Lab, MU Metabolomics Center, University of Missouri, Columbia. MO, USA	Dr. Bharat Goel	2024-06-04	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)	bgnzk@missouri.edu	Sumner Lab, MU Metabolomics Center, University of Missouri, Columbia. MO, USA	Dr. Bharat Goel	2024-06-04	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	bgnzk@missouri.edu	Sumner Lab, MU Metabolomics Center, University of Missouri, Columbia. MO, USA	Dr. Bharat Goel	2024-06-04	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	bgnzk@missouri.edu	Sumner Lab, MU Metabolomics Center, University of Missouri, Columbia. MO, USA	Dr. Bharat Goel	2024-06-04	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 600.133705802, CD₃OD, simulated)	bgnzk@missouri.edu	Sumner Lab, MU Metabolomics Center, University of Missouri, Columbia. MO, USA	Dr. Bharat Goel	2024-06-04	View Spectrum

Species

Species of Origin

Not 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.

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

Triacylglycerols (LMGL03012619 )

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	10.07	ALOGPS
logP	14.92	ChemAxon
logS	-7.7	ALOGPS
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	199.88 m³·mol⁻¹	ChemAxon
Polarizability	91.07 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

HMDB0031110

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB003117

KNApSAcK ID

Not Available

Chemspider ID

105278

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

117811

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Glycerol tritridecanoate (NP0333366)

MOL for NP0333366 (Glycerol tritridecanoate)

3D MOL for NP0333366 (Glycerol tritridecanoate)

3D SDF for NP0333366 (Glycerol tritridecanoate)

3D-SDF for NP0333366 (Glycerol tritridecanoate)

PDB for NP0333366 (Glycerol tritridecanoate)

3D PDB for NP0333366 (Glycerol tritridecanoate)

SMILES for NP0333366 (Glycerol tritridecanoate)

INCHI for NP0333366 (Glycerol tritridecanoate)

Structure for NP0333366 (Glycerol tritridecanoate)

3D Structure for NP0333366 (Glycerol tritridecanoate)