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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:31:19 UTC

Update Date

2022-03-07 02:52:13 UTC

HMDB ID

HMDB0029592

Secondary Accession Numbers

HMDB29592

Metabolite Identification

Common Name

Triacetin

Description

Triacetin, also known as enzactin or e 1518, 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. Thus, triacetin is considered to be a triradylglycerol. Based on a literature review a significant number of articles have been published on Triacetin.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0029592
     RDKit          3D
Triacetin
 29 28  0  0  0  0  0  0  0  0999 V2000
   -3.9070   -1.1710    0.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4102   -1.0270    0.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7162   -0.9643    1.3780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7550   -0.9596   -0.8772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3818   -0.8261   -0.9925 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2023    0.4257   -0.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7181    0.3090   -0.6097 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1012   -0.9117   -0.0017 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4325   -1.2940   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8427   -2.5743    0.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2760   -0.5497   -0.6398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3098    1.5954   -0.9253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9325    2.5250   -0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4904    3.7793   -0.6678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0362    2.3138    1.1037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1648   -2.2016    0.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2006   -0.9579    1.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3957   -0.4948   -0.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1343   -0.8077   -2.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1856   -1.6829   -0.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0207    0.4162    0.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2630    1.1499   -0.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8361    0.2498   -1.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7438   -2.9370    0.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0431   -3.3118    0.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0549   -2.4677    1.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7515    4.6249   -0.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7496    3.7051   -1.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3844    4.0450   -0.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  6 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
 14 27  1  0
 14 28  1  0
 14 29  1  0
M  END

  Mrv0541 05061304492D          

 15 14  0  0  0  0            999 V2000
    5.8263   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  7  2  0  0  0  0
 12  8  2  0  0  0  0
 13  4  1  0  0  0  0
 13  6  1  0  0  0  0
 14  5  1  0  0  0  0
 14  7  1  0  0  0  0
 15  8  1  0  0  0  0
 15  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029592

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OCC(COC(C)=O)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H14O6/c1-6(10)13-4-9(15-8(3)12)5-14-7(2)11/h9H,4-5H2,1-3H3

> <INCHI_KEY>
URAYPUMNDPQOKB-UHFFFAOYSA-N

> <FORMULA>
C9H14O6

> <MOLECULAR_WEIGHT>
218.2039

> <EXACT_MASS>
218.07903818

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
20.883193605477576

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-bis(acetyloxy)propan-2-yl acetate

> <ALOGPS_LOGP>
0.40

> <JCHEM_LOGP>
-0.5156377916666666

> <ALOGPS_LOGS>
-1.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.526940023025307

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
47.97060000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
triacetin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029592
     RDKit          3D
Triacetin
 29 28  0  0  0  0  0  0  0  0999 V2000
   -3.9070   -1.1710    0.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4102   -1.0270    0.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7162   -0.9643    1.3780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7550   -0.9596   -0.8772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3818   -0.8261   -0.9925 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2023    0.4257   -0.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7181    0.3090   -0.6097 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1012   -0.9117   -0.0017 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4325   -1.2940   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8427   -2.5743    0.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2760   -0.5497   -0.6398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3098    1.5954   -0.9253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9325    2.5250   -0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4904    3.7793   -0.6678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0362    2.3138    1.1037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1648   -2.2016    0.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2006   -0.9579    1.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3957   -0.4948   -0.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1343   -0.8077   -2.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1856   -1.6829   -0.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0207    0.4162    0.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2630    1.1499   -0.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8361    0.2498   -1.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7438   -2.9370    0.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0431   -3.3118    0.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0549   -2.4677    1.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7515    4.6249   -0.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7496    3.7051   -1.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3844    4.0450   -0.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  6 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
 14 27  1  0
 14 28  1  0
 14 29  1  0
M  END

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      10.876  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.206  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.875  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.875   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.207   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.542   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.875  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.541  -0.770   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       9.542   1.540   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       1.540   1.540   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       8.208  -2.310   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       8.208  -0.770   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       2.874  -0.770   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       5.541  -2.310   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2    7                                                            
CONECT    3    8                                                            
CONECT    4    9   13                                                       
CONECT    5    9   14                                                       
CONECT    6    1   10   13                                                  
CONECT    7    2   11   14                                                  
CONECT    8    3   12   15                                                  
CONECT    9    4    5   15                                                  
CONECT   10    6                                                            
CONECT   11    7                                                            
CONECT   12    8                                                            
CONECT   13    4    6                                                       
CONECT   14    5    7                                                       
CONECT   15    8    9                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

COMPND    HMDB0029592
HETATM    1  C1  UNL     1      -3.907  -1.171   0.404  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.410  -1.027   0.335  1.00  0.00           C  
HETATM    3  O1  UNL     1      -1.716  -0.964   1.378  1.00  0.00           O  
HETATM    4  O2  UNL     1      -1.755  -0.960  -0.877  1.00  0.00           O  
HETATM    5  C3  UNL     1      -0.382  -0.826  -0.993  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.202   0.426  -0.372  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.718   0.309  -0.610  1.00  0.00           C  
HETATM    8  O3  UNL     1       2.101  -0.912  -0.002  1.00  0.00           O  
HETATM    9  C6  UNL     1       3.432  -1.294  -0.054  1.00  0.00           C  
HETATM   10  C7  UNL     1       3.843  -2.574   0.582  1.00  0.00           C  
HETATM   11  O4  UNL     1       4.276  -0.550  -0.640  1.00  0.00           O  
HETATM   12  O5  UNL     1      -0.310   1.595  -0.925  1.00  0.00           O  
HETATM   13  C8  UNL     1      -0.933   2.525  -0.124  1.00  0.00           C  
HETATM   14  C9  UNL     1      -1.490   3.779  -0.668  1.00  0.00           C  
HETATM   15  O6  UNL     1      -1.036   2.314   1.104  1.00  0.00           O  
HETATM   16  H1  UNL     1      -4.165  -2.202   0.104  1.00  0.00           H  
HETATM   17  H2  UNL     1      -4.201  -0.958   1.440  1.00  0.00           H  
HETATM   18  H3  UNL     1      -4.396  -0.495  -0.334  1.00  0.00           H  
HETATM   19  H4  UNL     1      -0.134  -0.808  -2.089  1.00  0.00           H  
HETATM   20  H5  UNL     1       0.186  -1.683  -0.544  1.00  0.00           H  
HETATM   21  H6  UNL     1       0.021   0.416   0.701  1.00  0.00           H  
HETATM   22  H7  UNL     1       2.263   1.150  -0.173  1.00  0.00           H  
HETATM   23  H8  UNL     1       1.836   0.250  -1.708  1.00  0.00           H  
HETATM   24  H9  UNL     1       4.744  -2.937   0.031  1.00  0.00           H  
HETATM   25  H10 UNL     1       3.043  -3.312   0.367  1.00  0.00           H  
HETATM   26  H11 UNL     1       4.055  -2.468   1.658  1.00  0.00           H  
HETATM   27  H12 UNL     1      -0.751   4.625  -0.597  1.00  0.00           H  
HETATM   28  H13 UNL     1      -1.750   3.705  -1.741  1.00  0.00           H  
HETATM   29  H14 UNL     1      -2.384   4.045  -0.065  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   19   20
CONECT    6    7   12   21
CONECT    7    8   22   23
CONECT    8    9
CONECT    9   10   11   11
CONECT   10   24   25   26
CONECT   12   13
CONECT   13   14   15   15
CONECT   14   27   28   29
END

HMDB0029592
     RDKit          3D
Triacetin
 29 28  0  0  0  0  0  0  0  0999 V2000
   -3.9070   -1.1710    0.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4102   -1.0270    0.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7162   -0.9643    1.3780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7550   -0.9596   -0.8772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3818   -0.8261   -0.9925 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2023    0.4257   -0.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7181    0.3090   -0.6097 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1012   -0.9117   -0.0017 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4325   -1.2940   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8427   -2.5743    0.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2760   -0.5497   -0.6398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3098    1.5954   -0.9253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9325    2.5250   -0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4904    3.7793   -0.6678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0362    2.3138    1.1037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1648   -2.2016    0.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2006   -0.9579    1.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3957   -0.4948   -0.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1343   -0.8077   -2.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1856   -1.6829   -0.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0207    0.4162    0.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2630    1.1499   -0.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8361    0.2498   -1.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7438   -2.9370    0.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0431   -3.3118    0.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0549   -2.4677    1.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7515    4.6249   -0.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7496    3.7051   -1.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3844    4.0450   -0.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  6 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
 14 27  1  0
 14 28  1  0
 14 29  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
1,2,3-Propanetriol triacetate	ChEBI
1,2,3-Propanetriyl triacetate	ChEBI
1,2,3-Triacetoxypropane	ChEBI
1,2,3-Triacetylglycerol	ChEBI
2-(Acetyloxy)-1-[(acetyloxy)methyl]ethyl acetate	ChEBI
e 1518	ChEBI
e-1518	ChEBI
e1518	ChEBI
Enzactin	ChEBI
Glycerin triacetate	ChEBI
Glycerol triacetate	ChEBI
Glyceryl triacetate	ChEBI
Triacetina	ChEBI
Triacetine	ChEBI
Triacetinum	ChEBI
Triacetyl glycerin	ChEBI
Triacetyl glycerine	ChEBI
Triacetylglycerol	ChEBI
1,2,3-Propanetriol triacetic acid	Generator
1,2,3-Propanetriyl triacetic acid	Generator
2-(Acetyloxy)-1-[(acetyloxy)methyl]ethyl acetic acid	Generator
Glycerin triacetic acid	Generator
Glycerol triacetic acid	Generator
Glyceryl triacetic acid	Generator
1,2,3-Propanetriol triacetate, 9ci	HMDB
1,2,3-Propanetriol, 1,2,3-triacetate	HMDB
1,2,3-Propanetriol, triacetate	HMDB
Acetic, 1,2,3-propanetriyl ester	HMDB
Blekin	HMDB
Enzacetin	HMDB
Estol 1581	HMDB
Euzactin	HMDB
FEMA 2007	HMDB
Fungacet	HMDB
Fungacetin	HMDB
Glycerol triacetate tributyrin	HMDB
Glyped	HMDB
Kesscoflex tra	HMDB
Kodaflex triacetin	HMDB
Motisil	HMDB
Propane-1,2,3-triyl triacetate	HMDB
Tri-acetin	HMDB
Triacetin (1,2,3-propanetriol triacetate)	HMDB
Triacetin (glycerol triacetate)	HMDB
Triacetin, 8ci, ban, inn, usan	HMDB
Triacetyl glycerol	HMDB
Vanay	HMDB
Triacetyl-glycerol	MeSH, HMDB

Chemical Formula

C₉H₁₄O₆

Average Molecular Weight

218.2039

Monoisotopic Molecular Weight

218.07903818

IUPAC Name

1,3-bis(acetyloxy)propan-2-yl acetate

Traditional Name

triacetin

CAS Registry Number

102-76-1

SMILES

CC(=O)OCC(COC(C)=O)OC(C)=O

InChI Identifier

InChI=1S/C9H14O6/c1-6(10)13-4-9(15-8(3)12)5-14-7(2)11/h9H,4-5H2,1-3H3

InChI Key

URAYPUMNDPQOKB-UHFFFAOYSA-N

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
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

triglyceride (CHEBI:9661 )
Triacylglycerols (LMGL03012615 )

Ontology

Physiological effect

Disposition

Biological location

Cellular substructure

Organelle

Adiposome (HMDB: HMDB0029592)

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0029592)

Tissue

Connective tissue

Adipose tissue (HMDB: HMDB0029592)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029592)

Source

Exogenous

Exogenous (HMDB: HMDB0029592)

Food

Food (HMDB: HMDB0029592)

Fruit

Tropical fruit

Papaya (FooDB: FOOD00041)

Fruits (FooDB: FOOD00871)

Endogenous

Endogenous (HMDB: HMDB0029592)

Plant

Plant (HMDB: HMDB0029592)

Animal

Animal (HMDB: HMDB0029592)

Process

Role

Biological role

Energy source (HMDB: HMDB0029592)

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0029592)

Manufacturing industry

Laboratory chemical

Laboratory chemical (HMDB: HMDB0029592)

Physical Properties

State

Liquid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	-78 °C	Not Available
Boiling Point	258.00 to 260.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	58 mg/mL at 25 °C	Not Available
LogP	0.25	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	11.3 g/L	ALOGPS
logP	0.4	ALOGPS
logP	-0.52	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Basic)	-6.5	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	8	ChemAxon
Refractivity	47.97 m³·mol⁻¹	ChemAxon
Polarizability	20.88 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	150.72	31661259
DarkChem	[M-H]-	147.084	31661259
DeepCCS	[M+H]+	147.812	30932474
DeepCCS	[M-H]-	145.281	30932474
DeepCCS	[M-2H]-	181.155	30932474
DeepCCS	[M+Na]+	156.764	30932474
AllCCS	[M+H]+	150.0	32859911
AllCCS	[M+H-H2O]+	146.5	32859911
AllCCS	[M+NH4]+	153.2	32859911
AllCCS	[M+Na]+	154.1	32859911
AllCCS	[M-H]-	147.6	32859911
AllCCS	[M+Na-2H]-	148.7	32859911
AllCCS	[M+HCOO]-	150.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Triacetin	CC(=O)OCC(COC(C)=O)OC(C)=O	2276.2	Standard polar	33892256
Triacetin	CC(=O)OCC(COC(C)=O)OC(C)=O	1249.2	Standard non polar	33892256
Triacetin	CC(=O)OCC(COC(C)=O)OC(C)=O	1423.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Triacetin EI-B (Non-derivatized)	splash10-0zfs-3900000000-0e517995b789bd89015d	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Triacetin EI-B (Non-derivatized)	splash10-0007-7900000000-8dba8a82c4b9ea4fff14	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Triacetin EI-B (Non-derivatized)	splash10-0006-9100000000-4831fd0c53a09c852378	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Triacetin EI-B (Non-derivatized)	splash10-0zfs-3900000000-0e517995b789bd89015d	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Triacetin EI-B (Non-derivatized)	splash10-0007-7900000000-8dba8a82c4b9ea4fff14	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Triacetin EI-B (Non-derivatized)	splash10-0006-9100000000-4831fd0c53a09c852378	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Triacetin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triacetin 10V, Positive-QTOF	splash10-000i-0090000000-8a37824d0f2d133742dc	2017-10-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triacetin 20V, Positive-QTOF	splash10-000i-0090000000-8a37824d0f2d133742dc	2017-10-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triacetin 40V, Positive-QTOF	splash10-0aor-0970000000-2aef4d9a7612d8dafbfe	2017-10-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triacetin 10V, Positive-QTOF	splash10-0006-0090000000-b38fc2a560bf20d37e0c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triacetin 20V, Positive-QTOF	splash10-0006-0090000000-b38fc2a560bf20d37e0c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triacetin 40V, Positive-QTOF	splash10-0006-0090000000-b38fc2a560bf20d37e0c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triacetin 10V, Positive-QTOF	splash10-05mk-9710000000-f22af5cbf5889ccdd932	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triacetin 20V, Positive-QTOF	splash10-05mn-9400000000-7652606ae6706c4a9b17	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triacetin 40V, Positive-QTOF	splash10-000m-9100000000-e19f8f565c58ee733eea	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triacetin 10V, Negative-QTOF	splash10-0a4i-9410000000-298ddbbc7ca605058710	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triacetin 20V, Negative-QTOF	splash10-0a4i-9600000000-200967820af7347f4ccd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triacetin 40V, Negative-QTOF	splash10-0a4i-9100000000-786d33c8b183715b60e2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triacetin 10V, Positive-QTOF	splash10-000i-0090000000-47388b4e8c5a7aee1b2d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triacetin 20V, Positive-QTOF	splash10-000i-0090000000-47388b4e8c5a7aee1b2d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triacetin 40V, Positive-QTOF	splash10-0aor-1970000000-5d157472f8cf1a1268a6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triacetin 10V, Positive-QTOF	splash10-004i-0090000000-8fc8dc18b58235d1fad0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triacetin 20V, Positive-QTOF	splash10-004i-0090000000-8fc8dc18b58235d1fad0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triacetin 40V, Positive-QTOF	splash10-04mi-9990000000-873dc2c08186ded9c103	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB000751

KNApSAcK ID

C00054037

Chemspider ID

13835706

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Triacetin

METLIN ID

Not Available

PubChem Compound

5541

PDB ID

Not Available

ChEBI ID

9661

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1027131

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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Showing metabocard for Triacetin (HMDB0029592)

MOL for HMDB0029592 (Triacetin)

3D MOL for HMDB0029592 (Triacetin)

3D SDF for HMDB0029592 (Triacetin)

3D-SDF for HMDB0029592 (Triacetin)

PDB for HMDB0029592 (Triacetin)

3D PDB for HMDB0029592 (Triacetin)

SMILES for HMDB0029592 (Triacetin)

INCHI for HMDB0029592 (Triacetin)

Structure for HMDB0029592 (Triacetin)

3D Structure for HMDB0029592 (Triacetin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra