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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:52:18 UTC

Update Date

2022-03-07 02:53:29 UTC

HMDB ID

HMDB0032857

Secondary Accession Numbers

HMDB32857

Metabolite Identification

Common Name

Glycerol tripropanoate

Description

Glycerol tripropanoate, also known as glycerol tripropionic acid or 1,2,3-tripropanoylglycerol, 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 a significant number of articles have been published on Glycerol tripropanoate.

Structure

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

HMDB0032857
     RDKit          3D
Glycerol tripropanoate
 38 37  0  0  0  0  0  0  0  0999 V2000
    5.0966    0.9025   -0.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4978   -0.0954   -1.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2700   -0.7150   -0.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6609   -1.5734   -1.2535 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7641   -0.3969    0.6697 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6139   -0.9477    1.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3527   -0.7005    0.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8012   -1.3707    1.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9511   -1.1784    0.4413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2177   -1.6322    0.7753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3492   -2.2667    1.8476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3170   -1.3249   -0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6397   -1.8534    0.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0885    0.6699    0.2892 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0473    1.2053   -0.9870 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2471    0.4508   -1.9654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2238    2.6364   -1.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4396    3.3983    0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6125    0.7438    0.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1979    0.7656   -0.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8177    1.9131   -0.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2296   -0.9030   -1.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3051    0.3901   -2.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4963   -0.4651    2.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6771   -2.0316    1.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4929   -1.1518   -0.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5514   -2.4110    1.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8774   -0.8440    2.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3096   -0.2187   -0.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9921   -1.7541   -1.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3731   -0.9979    0.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9366   -2.6623   -0.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5598   -2.1916    1.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6574    3.0376   -1.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0940    2.7756   -1.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376    2.6760    0.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2362    4.1619   -0.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4821    3.9593    0.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
  7 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
 12 29  1  0
 12 30  1  0
 13 31  1  0
 13 32  1  0
 13 33  1  0
 17 34  1  0
 17 35  1  0
 18 36  1  0
 18 37  1  0
 18 38  1  0
M  END

  Mrv0541 05061306452D          

 18 17  0  0  0  0            999 V2000
   -4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7177    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8546   -0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0033    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1401    0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5691    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1401    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8546    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2888    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1401    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2888    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5743    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2836    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5743    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8546    1.3184    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
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13 10  2  0  0  0  0
 14 11  2  0  0  0  0
 15 12  2  0  0  0  0
 16  7  1  0  0  0  0
 16 10  1  0  0  0  0
 17  8  1  0  0  0  0
 17 11  1  0  0  0  0
 18  9  1  0  0  0  0
 18 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032857

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H20O6/c1-4-10(13)16-7-9(18-12(15)6-3)8-17-11(14)5-2/h9H,4-8H2,1-3H3

> <INCHI_KEY>
YZWRNSARCRTXDS-UHFFFAOYSA-N

> <FORMULA>
C12H20O6

> <MOLECULAR_WEIGHT>
260.2836

> <EXACT_MASS>
260.125988372

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
27.12171044956935

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3-bis(propanoyloxy)propan-2-yl propanoate

> <ALOGPS_LOGP>
1.69

> <JCHEM_LOGP>
1.5859697493333336

> <ALOGPS_LOGS>
-1.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.562815685863429

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
61.85130000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.45e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tripropionin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032857
     RDKit          3D
Glycerol tripropanoate
 38 37  0  0  0  0  0  0  0  0999 V2000
    5.0966    0.9025   -0.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4978   -0.0954   -1.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2700   -0.7150   -0.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6609   -1.5734   -1.2535 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7641   -0.3969    0.6697 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6139   -0.9477    1.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3527   -0.7005    0.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8012   -1.3707    1.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9511   -1.1784    0.4413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2177   -1.6322    0.7753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3492   -2.2667    1.8476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3170   -1.3249   -0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6397   -1.8534    0.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0885    0.6699    0.2892 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0473    1.2053   -0.9870 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2471    0.4508   -1.9654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2238    2.6364   -1.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4396    3.3983    0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6125    0.7438    0.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1979    0.7656   -0.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8177    1.9131   -0.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2296   -0.9030   -1.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3051    0.3901   -2.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4963   -0.4651    2.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6771   -2.0316    1.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4929   -1.1518   -0.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5514   -2.4110    1.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8774   -0.8440    2.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3096   -0.2187   -0.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9921   -1.7541   -1.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3731   -0.9979    0.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9366   -2.6623   -0.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5598   -2.1916    1.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6574    3.0376   -1.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0940    2.7756   -1.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376    2.6760    0.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2362    4.1619   -0.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4821    3.9593    0.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
  7 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
 12 29  1  0
 12 30  1  0
 13 31  1  0
 13 32  1  0
 13 33  1  0
 17 34  1  0
 17 35  1  0
 18 36  1  0
 18 37  1  0
 18 38  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      -8.264   4.771   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.073   4.771   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.595  -0.619   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.930   4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.739   4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.262   0.151   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.929   4.771   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.262   4.771   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.595   4.001   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.596   4.771   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.406   4.771   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.262   1.691   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -5.596   6.311   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       2.406   6.311   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       1.072   2.461   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -4.263   4.001   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       1.072   4.001   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -1.595   2.461   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    6                                                            
CONECT    4    1   10                                                       
CONECT    5    2   11                                                       
CONECT    6    3   12                                                       
CONECT    7    9   16                                                       
CONECT    8    9   17                                                       
CONECT    9    7    8   18                                                  
CONECT   10    4   13   16                                                  
CONECT   11    5   14   17                                                  
CONECT   12    6   15   18                                                  
CONECT   13   10                                                            
CONECT   14   11                                                            
CONECT   15   12                                                            
CONECT   16    7   10                                                       
CONECT   17    8   11                                                       
CONECT   18    9   12                                                       
MASTER        0    0    0    0    0    0    0    0   18    0   34    0
END

COMPND    HMDB0032857
HETATM    1  C1  UNL     1       5.097   0.902  -0.193  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.498  -0.095  -1.136  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.270  -0.715  -0.569  1.00  0.00           C  
HETATM    4  O1  UNL     1       2.661  -1.573  -1.254  1.00  0.00           O  
HETATM    5  O2  UNL     1       2.764  -0.397   0.670  1.00  0.00           O  
HETATM    6  C4  UNL     1       1.614  -0.948   1.250  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.353  -0.701   0.448  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.801  -1.371   1.205  1.00  0.00           C  
HETATM    9  O3  UNL     1      -1.951  -1.178   0.441  1.00  0.00           O  
HETATM   10  C7  UNL     1      -3.218  -1.632   0.775  1.00  0.00           C  
HETATM   11  O4  UNL     1      -3.349  -2.267   1.848  1.00  0.00           O  
HETATM   12  C8  UNL     1      -4.317  -1.325  -0.173  1.00  0.00           C  
HETATM   13  C9  UNL     1      -5.640  -1.853   0.272  1.00  0.00           C  
HETATM   14  O5  UNL     1       0.088   0.670   0.289  1.00  0.00           O  
HETATM   15  C10 UNL     1       0.047   1.205  -0.987  1.00  0.00           C  
HETATM   16  O6  UNL     1       0.247   0.451  -1.965  1.00  0.00           O  
HETATM   17  C11 UNL     1      -0.224   2.636  -1.247  1.00  0.00           C  
HETATM   18  C12 UNL     1      -0.440   3.398   0.019  1.00  0.00           C  
HETATM   19  H1  UNL     1       4.612   0.744   0.812  1.00  0.00           H  
HETATM   20  H2  UNL     1       6.198   0.766  -0.140  1.00  0.00           H  
HETATM   21  H3  UNL     1       4.818   1.913  -0.523  1.00  0.00           H  
HETATM   22  H4  UNL     1       5.230  -0.903  -1.326  1.00  0.00           H  
HETATM   23  H5  UNL     1       4.305   0.390  -2.123  1.00  0.00           H  
HETATM   24  H6  UNL     1       1.496  -0.465   2.254  1.00  0.00           H  
HETATM   25  H7  UNL     1       1.677  -2.032   1.439  1.00  0.00           H  
HETATM   26  H8  UNL     1       0.493  -1.152  -0.540  1.00  0.00           H  
HETATM   27  H9  UNL     1      -0.551  -2.411   1.427  1.00  0.00           H  
HETATM   28  H10 UNL     1      -0.877  -0.844   2.194  1.00  0.00           H  
HETATM   29  H11 UNL     1      -4.310  -0.219  -0.317  1.00  0.00           H  
HETATM   30  H12 UNL     1      -3.992  -1.754  -1.163  1.00  0.00           H  
HETATM   31  H13 UNL     1      -6.373  -0.998   0.202  1.00  0.00           H  
HETATM   32  H14 UNL     1      -5.937  -2.662  -0.440  1.00  0.00           H  
HETATM   33  H15 UNL     1      -5.560  -2.192   1.311  1.00  0.00           H  
HETATM   34  H16 UNL     1       0.657   3.038  -1.792  1.00  0.00           H  
HETATM   35  H17 UNL     1      -1.094   2.776  -1.918  1.00  0.00           H  
HETATM   36  H18 UNL     1      -0.738   2.676   0.805  1.00  0.00           H  
HETATM   37  H19 UNL     1      -1.236   4.162  -0.121  1.00  0.00           H  
HETATM   38  H20 UNL     1       0.482   3.959   0.265  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3   22   23
CONECT    3    4    4    5
CONECT    5    6
CONECT    6    7   24   25
CONECT    7    8   14   26
CONECT    8    9   27   28
CONECT    9   10
CONECT   10   11   11   12
CONECT   12   13   29   30
CONECT   13   31   32   33
CONECT   14   15
CONECT   15   16   16   17
CONECT   17   18   34   35
CONECT   18   36   37   38
END

HMDB0032857
     RDKit          3D
Glycerol tripropanoate
 38 37  0  0  0  0  0  0  0  0999 V2000
    5.0966    0.9025   -0.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4978   -0.0954   -1.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2700   -0.7150   -0.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6609   -1.5734   -1.2535 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7641   -0.3969    0.6697 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6139   -0.9477    1.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3527   -0.7005    0.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8012   -1.3707    1.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9511   -1.1784    0.4413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2177   -1.6322    0.7753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3492   -2.2667    1.8476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3170   -1.3249   -0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6397   -1.8534    0.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0885    0.6699    0.2892 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0473    1.2053   -0.9870 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2471    0.4508   -1.9654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2238    2.6364   -1.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4396    3.3983    0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6125    0.7438    0.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1979    0.7656   -0.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8177    1.9131   -0.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2296   -0.9030   -1.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3051    0.3901   -2.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4963   -0.4651    2.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6771   -2.0316    1.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4929   -1.1518   -0.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5514   -2.4110    1.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8774   -0.8440    2.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3096   -0.2187   -0.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9921   -1.7541   -1.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3731   -0.9979    0.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9366   -2.6623   -0.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5598   -2.1916    1.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6574    3.0376   -1.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0940    2.7756   -1.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376    2.6760    0.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2362    4.1619   -0.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4821    3.9593    0.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
  7 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
 12 29  1  0
 12 30  1  0
 13 31  1  0
 13 32  1  0
 13 33  1  0
 17 34  1  0
 17 35  1  0
 18 36  1  0
 18 37  1  0
 18 38  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
1,2,3-Propanetriol tripropanoate	ChEBI
1,2,3-Tripropanoylglycerol	ChEBI
2,3-Di(propanoyloxy)propyl propanoate	ChEBI
Glycerine tripropionate	ChEBI
Glycerol tripropionate	ChEBI
Glyceryl tripropanoate	ChEBI
Glyceryl tripropionate	ChEBI
Tripropionylglycerol	ChEBI
1,2,3-Propanetriol tripropanoic acid	Generator
2,3-Di(propanoyloxy)propyl propanoic acid	Generator
Glycerine tripropionic acid	Generator
Glycerol tripropionic acid	Generator
Glyceryl tripropanoic acid	Generator
Glyceryl tripropionic acid	Generator
Glycerol tripropanoic acid	Generator
1,2,3-Propanetriol tripropanoate, 9ci	HMDB
1,2,3-Propanetriol, 1,2,3-tripropanoate	HMDB
1,2,3-Propanetriol, tripropanoate	HMDB
1,2,3-Propanetriol, tripropionate	HMDB
2,3-Bis(propionyloxy)propyl propionate	HMDB
FEMA 3286	HMDB
Propionic acid triglyceride	HMDB
Propionin, tri- (8ci)	HMDB
Tri-propionin	HMDB
Tripropionin	HMDB
Tripropionin, 8ci	HMDB
Tripropionine	HMDB

Chemical Formula

C₁₂H₂₀O₆

Average Molecular Weight

260.2836

Monoisotopic Molecular Weight

260.125988372

IUPAC Name

1,3-bis(propanoyloxy)propan-2-yl propanoate

Traditional Name

tripropionin

CAS Registry Number

139-45-7

SMILES

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

InChI Identifier

InChI=1S/C12H20O6/c1-4-10(13)16-7-9(18-12(15)6-3)8-17-11(14)5-2/h9H,4-8H2,1-3H3

InChI Key

YZWRNSARCRTXDS-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

Not Available

Ontology

Physiological effect

Health effect

Metabolic disorder

Metabolic syndrome (HMDB: HMDB0032857)
Obesity (HMDB: HMDB0032857)

Cancer

Cancer (HMDB: HMDB0032857)

Circulatory system disorder

Vascular disorder

Atherosclerosis (HMDB: HMDB0032857)

Organoleptic effect

Odor

Taste

Bitter

Disposition

Biological location

Cellular substructure

Organelle

Adiposome (HMDB: HMDB0032857)

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0032857)

Tissue

Connective tissue

Adipose tissue (HMDB: HMDB0032857)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032857)

Source

Endogenous

Endogenous (HMDB: HMDB0032857)

Animal

Animal (HMDB: HMDB0032857)

Exogenous

Food

Food (HMDB: HMDB0032857)

Exogenous (HMDB: HMDB0032857)

Process

Role

Biological role

Energy source (HMDB: HMDB0032857)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0032857)

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0032857)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	175.00 to 176.00 °C. @ 20.00 mm Hg	The Good Scents Company Information System
Water Solubility	3.07 mg/mL at 37 °C	Not Available
LogP	1.745 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	5.45 g/L	ALOGPS
logP	1.69	ALOGPS
logP	1.59	ChemAxon
logS	-1.7	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	11	ChemAxon
Refractivity	61.85 m³·mol⁻¹	ChemAxon
Polarizability	27.12 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	162.564	31661259
DarkChem	[M-H]-	158.497	31661259
DeepCCS	[M+H]+	162.891	30932474
DeepCCS	[M-H]-	160.533	30932474
DeepCCS	[M-2H]-	194.136	30932474
DeepCCS	[M+Na]+	169.093	30932474
AllCCS	[M+H]+	164.5	32859911
AllCCS	[M+H-H2O]+	161.4	32859911
AllCCS	[M+NH4]+	167.3	32859911
AllCCS	[M+Na]+	168.1	32859911
AllCCS	[M-H]-	159.9	32859911
AllCCS	[M+Na-2H]-	160.8	32859911
AllCCS	[M+HCOO]-	161.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Glycerol tripropanoate	CCC(=O)OCC(COC(=O)CC)OC(=O)CC	2487.8	Standard polar	33892256
Glycerol tripropanoate	CCC(=O)OCC(COC(=O)CC)OC(=O)CC	1552.8	Standard non polar	33892256
Glycerol tripropanoate	CCC(=O)OCC(COC(=O)CC)OC(=O)CC	1697.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Glycerol tripropanoate EI-B (Non-derivatized)	splash10-0a4i-9400000000-a0a6aa29bbc356c63931	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Glycerol tripropanoate EI-B (Non-derivatized)	splash10-0a4i-9000000000-395760d45c9442f98c2e	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Glycerol tripropanoate EI-B (Non-derivatized)	splash10-0a4i-9400000000-a0a6aa29bbc356c63931	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Glycerol tripropanoate EI-B (Non-derivatized)	splash10-0a4i-9000000000-395760d45c9442f98c2e	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycerol tripropanoate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycerol tripropanoate 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 - Glycerol tripropanoate 10V, Positive-QTOF	splash10-004i-0090000000-e255af8673c1a3e6e2ae	2017-10-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol tripropanoate 20V, Positive-QTOF	splash10-004i-0090000000-e255af8673c1a3e6e2ae	2017-10-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol tripropanoate 40V, Positive-QTOF	splash10-01p9-0970000000-26256e73865319ca134d	2017-10-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol tripropanoate 10V, Positive-QTOF	splash10-001i-0090000000-96e4787f4c0ad9f15067	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol tripropanoate 20V, Positive-QTOF	splash10-001i-0090000000-96e4787f4c0ad9f15067	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol tripropanoate 40V, Positive-QTOF	splash10-001i-0090000000-96e4787f4c0ad9f15067	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol tripropanoate 10V, Positive-QTOF	splash10-014i-0090000000-4239986e4d797ec22e1a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol tripropanoate 20V, Positive-QTOF	splash10-014i-0090000000-4239986e4d797ec22e1a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol tripropanoate 40V, Positive-QTOF	splash10-0166-9990000000-90e8990e72debe46c819	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol tripropanoate 10V, Positive-QTOF	splash10-03di-0390000000-7f3b56ccd60cd915e83a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol tripropanoate 20V, Positive-QTOF	splash10-03gi-1930000000-c26c1f2e4117623b8e6b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol tripropanoate 40V, Positive-QTOF	splash10-01si-4900000000-5cbb9368e934ac8a946d	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol tripropanoate 10V, Positive-QTOF	splash10-004i-0090000000-edd8de00dc3985168e09	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol tripropanoate 20V, Positive-QTOF	splash10-004i-0090000000-edd8de00dc3985168e09	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol tripropanoate 40V, Positive-QTOF	splash10-01p9-1970000000-ca5c9d27b429369bcb94	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol tripropanoate 10V, Negative-QTOF	splash10-0002-2940000000-9db7ce1eb8c921cb0c15	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol tripropanoate 20V, Negative-QTOF	splash10-00di-9400000000-5b0b726f9f9ccb185dc6	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol tripropanoate 40V, Negative-QTOF	splash10-00di-9400000000-134c271f572496e02094	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

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

FDB010834

KNApSAcK ID

Not Available

Chemspider ID

8433

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

8763

PDB ID

Not Available

ChEBI ID

88153

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1025161

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Granon S, Semeriva M: Effect of taurodeoxycholate, colipase and temperature on the interfacial inactivation of porcine pancreatic lipase. Eur J Biochem. 1980 Oct;111(1):117-24. [PubMed:7439178 ]
Roussel A, Yang Y, Ferrato F, Verger R, Cambillau C, Lowe M: Structure and activity of rat pancreatic lipase-related protein 2. J Biol Chem. 1998 Nov 27;273(48):32121-8. [PubMed:9822688 ]
Vermorel M: [Energetic utilization of tripropionine by growing rats]. C R Acad Sci Hebd Seances Acad Sci D. 1970 Jan 12;270(2):400-2. [PubMed:4985219 ]
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Showing metabocard for Glycerol tripropanoate (HMDB0032857)

MOL for HMDB0032857 (Glycerol tripropanoate)

3D MOL for HMDB0032857 (Glycerol tripropanoate)

3D SDF for HMDB0032857 (Glycerol tripropanoate)

3D-SDF for HMDB0032857 (Glycerol tripropanoate)

PDB for HMDB0032857 (Glycerol tripropanoate)

3D PDB for HMDB0032857 (Glycerol tripropanoate)

SMILES for HMDB0032857 (Glycerol tripropanoate)

INCHI for HMDB0032857 (Glycerol tripropanoate)

Structure for HMDB0032857 (Glycerol tripropanoate)

3D Structure for HMDB0032857 (Glycerol tripropanoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra