NP-MRD: Showing NP-Card for Glycerol 1-dodecanoate 2-tetradecanoate 3-octanoate (NP0335668)

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Record Information

Version

2.0

Created at

2024-09-11 02:40:12 UTC

Updated at

2024-09-11 02:40:12 UTC

NP-MRD ID

NP0335668

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Glycerol 1-dodecanoate 2-tetradecanoate 3-octanoate

Description

Based on a literature review very few articles have been published on Glycerol 1-dodecanoate 2-tetradecanoate 3-octanoate.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262305122D          

 43 42  0  0  0  0            999 V2000
    5.9961    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7157    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2855   10.8868    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
   26.0012    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5710   10.4743    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
   25.2868    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5710    9.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5723    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8565    9.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8578    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1434    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4289    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7144    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8565    8.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9999    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1421    7.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2855    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1421    7.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5710    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131    5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4276    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4276    6.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8565    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131    7.1743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8565    3.4618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842    5.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4276    5.9368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1421    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987    4.2868    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 17  1  0  0  0  0
 19 16  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 12  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
 34 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 29  1  0  0  0  0
 36 30  1  0  0  0  0
 37 31  1  0  0  0  0
 38 35  2  0  0  0  0
 39 36  2  0  0  0  0
 40 37  2  0  0  0  0
 41 32  1  0  0  0  0
 41 35  1  0  0  0  0
 42 33  1  0  0  0  0
 42 36  1  0  0  0  0
 43 34  1  0  0  0  0
 43 37  1  0  0  0  0
M  END


  Mrv2104 05262305122D          

 43 42  0  0  0  0            999 V2000
    5.9961    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7157    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2855   10.8868    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
   26.0012    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5710   10.4743    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
   25.2868    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5710    9.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5723    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8565    9.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8578    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1434    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4289    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7144    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8565    8.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9999    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1421    7.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2855    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1421    7.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5710    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131    5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4276    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4276    6.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8565    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131    7.1743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8565    3.4618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842    5.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4276    5.9368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1421    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987    4.2868    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 17  1  0  0  0  0
 19 16  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 12  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
 34 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 29  1  0  0  0  0
 36 30  1  0  0  0  0
 37 31  1  0  0  0  0
 38 35  2  0  0  0  0
 39 36  2  0  0  0  0
 40 37  2  0  0  0  0
 41 32  1  0  0  0  0
 41 35  1  0  0  0  0
 42 33  1  0  0  0  0
 42 36  1  0  0  0  0
 43 34  1  0  0  0  0
 43 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335668

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC)COC(=O)CCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1/C37H70O6/c1-4-7-10-13-15-17-18-20-22-25-28-31-37(40)43-34(32-41-35(38)29-26-23-12-9-6-3)33-42-36(39)30-27-24-21-19-16-14-11-8-5-2/h34H,4-33H2,1-3H3

> <INCHI_KEY>
XJEQUBKBCWQXOB-UHFFFAOYNA-N

> <FORMULA>
C37H70O6

> <MOLECULAR_WEIGHT>
610.961

> <EXACT_MASS>
610.517239974

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
113

> <JCHEM_AVERAGE_POLARIZABILITY>
78.91680173341783

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(dodecanoyloxy)-3-(octanoyloxy)propan-2-yl tetradecanoate

> <JCHEM_LOGP>
12.700186374333335

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.565867985366641

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
176.87630000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
1-(dodecanoyloxy)-3-(octanoyloxy)propan-2-yl tetradecanoate

> <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      11.193   8.002   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      49.869   8.772   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      37.866  20.322   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.526   8.772   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      48.536   8.002   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      36.533  19.552   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.860   8.002   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      47.202   8.772   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      36.533  18.012   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.194   8.772   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      45.868   8.002   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      35.199  17.242   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.527   8.002   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      44.535   8.772   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.861   8.772   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      43.201   8.002   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      19.195   8.002   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      20.528   8.772   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      41.867   8.772   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      21.862   8.002   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      40.534   8.002   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      23.196   8.772   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      35.199  15.702   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      39.200   8.772   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      24.529   8.002   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      33.865  14.932   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      37.866   8.002   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      25.863   8.772   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      33.865  13.392   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      36.533   8.772   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      27.197   8.002   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      31.198  10.312   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      32.532   8.002   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      31.198   8.772   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      32.532  12.622   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      35.199   8.002   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      28.531   8.772   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      31.198  13.392   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      35.199   6.462   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      28.531  10.312   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      32.532  11.082   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      33.865   8.772   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      29.864   8.002   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   23                                                       
CONECT   13   10   15                                                       
CONECT   14   11   16                                                       
CONECT   15   13   17                                                       
CONECT   16   14   19                                                       
CONECT   17   15   18                                                       
CONECT   18   17   20                                                       
CONECT   19   16   21                                                       
CONECT   20   18   22                                                       
CONECT   21   19   24                                                       
CONECT   22   20   25                                                       
CONECT   23   12   26                                                       
CONECT   24   21   27                                                       
CONECT   25   22   28                                                       
CONECT   26   23   29                                                       
CONECT   27   24   30                                                       
CONECT   28   25   31                                                       
CONECT   29   26   35                                                       
CONECT   30   27   36                                                       
CONECT   31   28   37                                                       
CONECT   32   34   41                                                       
CONECT   33   34   42                                                       
CONECT   34   32   33   43                                                  
CONECT   35   29   38   41                                                  
CONECT   36   30   39   42                                                  
CONECT   37   31   40   43                                                  
CONECT   38   35                                                            
CONECT   39   36                                                            
CONECT   40   37                                                            
CONECT   41   32   35                                                       
CONECT   42   33   36                                                       
CONECT   43   34   37                                                       
MASTER        0    0    0    0    0    0    0    0   43    0   84    0
END

View in JSmol

Synonyms

Value	Source
Glycerol 1-dodecanoic acid 2-tetradecanoic acid 3-octanoic acid	Generator

Chemical Formula

C₃₇H₇₀O₆

Average Mass

610.9610 Da

Monoisotopic Mass

610.51724 Da

IUPAC Name

1-(dodecanoyloxy)-3-(octanoyloxy)propan-2-yl tetradecanoate

Traditional Name

1-(dodecanoyloxy)-3-(octanoyloxy)propan-2-yl tetradecanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC)COC(=O)CCCCCCCCCCC

InChI Identifier

InChI=1/C37H70O6/c1-4-7-10-13-15-17-18-20-22-25-28-31-37(40)43-34(32-41-35(38)29-26-23-12-9-6-3)33-42-36(39)30-27-24-21-19-16-14-11-8-5-2/h34H,4-33H2,1-3H3

InChI Key

XJEQUBKBCWQXOB-UHFFFAOYNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

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	12.7	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	36	ChemAxon
Refractivity	176.88 m³·mol⁻¹	ChemAxon
Polarizability	78.92 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-dodecanoate 2-tetradecanoate 3-octanoate (NP0335668)

MOL for NP0335668 (Glycerol 1-dodecanoate 2-tetradecanoate 3-octanoate)

3D MOL for NP0335668 (Glycerol 1-dodecanoate 2-tetradecanoate 3-octanoate)

3D SDF for NP0335668 (Glycerol 1-dodecanoate 2-tetradecanoate 3-octanoate)

3D-SDF for NP0335668 (Glycerol 1-dodecanoate 2-tetradecanoate 3-octanoate)

PDB for NP0335668 (Glycerol 1-dodecanoate 2-tetradecanoate 3-octanoate)

3D PDB for NP0335668 (Glycerol 1-dodecanoate 2-tetradecanoate 3-octanoate)

SMILES for NP0335668 (Glycerol 1-dodecanoate 2-tetradecanoate 3-octanoate)

INCHI for NP0335668 (Glycerol 1-dodecanoate 2-tetradecanoate 3-octanoate)

Structure for NP0335668 (Glycerol 1-dodecanoate 2-tetradecanoate 3-octanoate)

3D Structure for NP0335668 (Glycerol 1-dodecanoate 2-tetradecanoate 3-octanoate)