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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:44:35 UTC

Update Date

2022-03-07 02:53:03 UTC

HMDB ID

HMDB0031640

Secondary Accession Numbers

HMDB31640

Metabolite Identification

Common Name

Glycerol 1-propanoate diacetate

Description

Glycerol 1-propanoate diacetate 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 small amount of articles have been published on Glycerol 1-propanoate diacetate.

Structure

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

HMDB0031640
     RDKit          3D
Glycerol 1-propanoate diacetate
 32 31  0  0  0  0  0  0  0  0999 V2000
   -4.7642   -2.1361    0.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3030   -2.4312   -0.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5221   -1.1799   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4780   -0.2929   -0.8869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7480   -0.8323    1.0824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0203    0.3000    1.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0604    0.6365    0.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1497   -0.4254    0.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2348   -0.1740   -0.4362 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2908   -1.0735   -0.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5024   -0.9420   -1.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2418   -2.0771    0.3806 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6805    1.8647    0.6234 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8889    2.8704   -0.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5401    4.1660    0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5000    2.6469   -1.4829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3818   -3.0407    0.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8430   -1.7421    1.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0838   -1.3261   -0.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9253   -3.1880    0.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2121   -2.7841   -1.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6181    0.3358    2.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7488    1.1701    1.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1810    0.6792   -0.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6692   -1.3838    0.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5047   -0.4379    1.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3537   -1.3581   -2.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7975    0.1332   -1.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3579   -1.4787   -0.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7406    4.8994    0.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1598    4.0497    0.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1568    4.5522   -0.7793 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  1  0
 10 12  2  0
  7 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
 15 30  1  0
 15 31  1  0
 15 32  1  0
M  END


  Mrv0541 05061306032D          

 16 15  0  0  0  0            999 V2000
   -0.6039    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    2.4750    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    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
    2.2539    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
    0.8250    0.0000    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
    1.5395    1.2375    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    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
  4  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  9  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  4  1  0  0  0  0
 11  7  2  0  0  0  0
 12  8  2  0  0  0  0
 13 10  2  0  0  0  0
 14  5  1  0  0  0  0
 14  7  1  0  0  0  0
 15  6  1  0  0  0  0
 15 10  1  0  0  0  0
 16  8  1  0  0  0  0
 16  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031640

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H16O6/c1-4-10(13)15-6-9(16-8(3)12)5-14-7(2)11/h9H,4-6H2,1-3H3

> <INCHI_KEY>
LVONJPHZHFUJEU-UHFFFAOYSA-N

> <FORMULA>
C10H16O6

> <MOLECULAR_WEIGHT>
232.2304

> <EXACT_MASS>
232.094688244

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
23.084616034234603

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,3-bis(acetyloxy)propyl propanoate

> <ALOGPS_LOGP>
0.73

> <JCHEM_LOGP>
0.1848980553333341

> <ALOGPS_LOGS>
-1.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.53868931102669

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
52.59750000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-bis(acetyloxy)propyl propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031640
     RDKit          3D
Glycerol 1-propanoate diacetate
 32 31  0  0  0  0  0  0  0  0999 V2000
   -4.7642   -2.1361    0.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3030   -2.4312   -0.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5221   -1.1799   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4780   -0.2929   -0.8869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7480   -0.8323    1.0824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0203    0.3000    1.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0604    0.6365    0.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1497   -0.4254    0.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2348   -0.1740   -0.4362 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2908   -1.0735   -0.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5024   -0.9420   -1.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2418   -2.0771    0.3806 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6805    1.8647    0.6234 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8889    2.8704   -0.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5401    4.1660    0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5000    2.6469   -1.4829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3818   -3.0407    0.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8430   -1.7421    1.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0838   -1.3261   -0.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9253   -3.1880    0.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2121   -2.7841   -1.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6181    0.3358    2.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7488    1.1701    1.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1810    0.6792   -0.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6692   -1.3838    0.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5047   -0.4379    1.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3537   -1.3581   -2.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7975    0.1332   -1.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3579   -1.4787   -0.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7406    4.8994    0.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1598    4.0497    0.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1568    4.5522   -0.7793 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  1  0
 10 12  2  0
  7 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
 15 30  1  0
 15 31  1  0
 15 32  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      -1.127   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.876   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.207   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.206   0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.875   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.207   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.542   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.207   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  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       9.542  -1.540   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       2.874   2.310   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       1.540  -1.540   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       8.208   0.770   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       2.874   0.770   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       5.541   2.310   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    7                                                            
CONECT    3    8                                                            
CONECT    4    1   10                                                       
CONECT    5    9   14                                                       
CONECT    6    9   15                                                       
CONECT    7    2   11   14                                                  
CONECT    8    3   12   16                                                  
CONECT    9    5    6   16                                                  
CONECT   10    4   13   15                                                  
CONECT   11    7                                                            
CONECT   12    8                                                            
CONECT   13   10                                                            
CONECT   14    5    7                                                       
CONECT   15    6   10                                                       
CONECT   16    8    9                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END

COMPND    HMDB0031640
HETATM    1  C1  UNL     1      -4.764  -2.136   0.200  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.303  -2.431  -0.112  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.522  -1.180  -0.002  1.00  0.00           C  
HETATM    4  O1  UNL     1      -2.478  -0.293  -0.887  1.00  0.00           O  
HETATM    5  O2  UNL     1      -1.748  -0.832   1.082  1.00  0.00           O  
HETATM    6  C4  UNL     1      -1.020   0.300   1.222  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.060   0.637   0.277  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.150  -0.425   0.412  1.00  0.00           C  
HETATM    9  O3  UNL     1       2.235  -0.174  -0.436  1.00  0.00           O  
HETATM   10  C7  UNL     1       3.291  -1.074  -0.403  1.00  0.00           C  
HETATM   11  C8  UNL     1       4.502  -0.942  -1.238  1.00  0.00           C  
HETATM   12  O4  UNL     1       3.242  -2.077   0.381  1.00  0.00           O  
HETATM   13  O5  UNL     1       0.681   1.865   0.623  1.00  0.00           O  
HETATM   14  C9  UNL     1       0.889   2.870  -0.304  1.00  0.00           C  
HETATM   15  C10 UNL     1       1.540   4.166   0.049  1.00  0.00           C  
HETATM   16  O6  UNL     1       0.500   2.647  -1.483  1.00  0.00           O  
HETATM   17  H1  UNL     1      -5.382  -3.041   0.031  1.00  0.00           H  
HETATM   18  H2  UNL     1      -4.843  -1.742   1.229  1.00  0.00           H  
HETATM   19  H3  UNL     1      -5.084  -1.326  -0.488  1.00  0.00           H  
HETATM   20  H4  UNL     1      -2.925  -3.188   0.605  1.00  0.00           H  
HETATM   21  H5  UNL     1      -3.212  -2.784  -1.160  1.00  0.00           H  
HETATM   22  H6  UNL     1      -0.618   0.336   2.266  1.00  0.00           H  
HETATM   23  H7  UNL     1      -1.749   1.170   1.203  1.00  0.00           H  
HETATM   24  H8  UNL     1      -0.181   0.679  -0.777  1.00  0.00           H  
HETATM   25  H9  UNL     1       0.669  -1.384   0.098  1.00  0.00           H  
HETATM   26  H10 UNL     1       1.505  -0.438   1.449  1.00  0.00           H  
HETATM   27  H11 UNL     1       4.354  -1.358  -2.256  1.00  0.00           H  
HETATM   28  H12 UNL     1       4.798   0.133  -1.274  1.00  0.00           H  
HETATM   29  H13 UNL     1       5.358  -1.479  -0.776  1.00  0.00           H  
HETATM   30  H14 UNL     1       0.741   4.899   0.282  1.00  0.00           H  
HETATM   31  H15 UNL     1       2.160   4.050   0.966  1.00  0.00           H  
HETATM   32  H16 UNL     1       2.157   4.552  -0.779  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3   20   21
CONECT    3    4    4    5
CONECT    5    6
CONECT    6    7   22   23
CONECT    7    8   13   24
CONECT    8    9   25   26
CONECT    9   10
CONECT   10   11   12   12
CONECT   11   27   28   29
CONECT   13   14
CONECT   14   15   16   16
CONECT   15   30   31   32
END

HMDB0031640
     RDKit          3D
Glycerol 1-propanoate diacetate
 32 31  0  0  0  0  0  0  0  0999 V2000
   -4.7642   -2.1361    0.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3030   -2.4312   -0.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5221   -1.1799   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4780   -0.2929   -0.8869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7480   -0.8323    1.0824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0203    0.3000    1.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0604    0.6365    0.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1497   -0.4254    0.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2348   -0.1740   -0.4362 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2908   -1.0735   -0.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5024   -0.9420   -1.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2418   -2.0771    0.3806 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6805    1.8647    0.6234 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8889    2.8704   -0.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5401    4.1660    0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5000    2.6469   -1.4829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3818   -3.0407    0.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8430   -1.7421    1.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0838   -1.3261   -0.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9253   -3.1880    0.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2121   -2.7841   -1.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6181    0.3358    2.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7488    1.1701    1.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1810    0.6792   -0.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6692   -1.3838    0.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5047   -0.4379    1.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3537   -1.3581   -2.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7975    0.1332   -1.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3579   -1.4787   -0.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7406    4.8994    0.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1598    4.0497    0.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1568    4.5522   -0.7793 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  1  0
 10 12  2  0
  7 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
 15 30  1  0
 15 31  1  0
 15 32  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Glycerol 1-propanoic acid diacetic acid	Generator
2,3-Bis(acetyloxy)propyl propanoic acid	HMDB

Chemical Formula

C₁₀H₁₆O₆

Average Molecular Weight

232.2304

Monoisotopic Molecular Weight

232.094688244

IUPAC Name

2,3-bis(acetyloxy)propyl propanoate

Traditional Name

2,3-bis(acetyloxy)propyl propanoate

CAS Registry Number

36600-62-1

SMILES

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

InChI Identifier

InChI=1S/C10H16O6/c1-4-10(13)15-6-9(16-8(3)12)5-14-7(2)11/h9H,4-6H2,1-3H3

InChI Key

LVONJPHZHFUJEU-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: HMDB0031640)
Obesity (HMDB: HMDB0031640)

Cancer

Cancer (HMDB: HMDB0031640)

Circulatory system disorder

Vascular disorder

Atherosclerosis (HMDB: HMDB0031640)

Disposition

Biological location

Cellular substructure

Organelle

Adiposome (HMDB: HMDB0031640)

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0031640)

Tissue

Connective tissue

Adipose tissue (HMDB: HMDB0031640)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031640)

Source

Endogenous

Endogenous (HMDB: HMDB0031640)

Animal

Animal (HMDB: HMDB0031640)

Exogenous

Food

Food (HMDB: HMDB0031640)

Exogenous (HMDB: HMDB0031640)

Process

Role

Biological role

Energy source (HMDB: HMDB0031640)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	5519 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	11.3 g/L	ALOGPS
logP	0.73	ALOGPS
logP	0.18	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	9	ChemAxon
Refractivity	52.6 m³·mol⁻¹	ChemAxon
Polarizability	23.08 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]+	155.045	31661259
DarkChem	[M-H]-	150.531	31661259
DeepCCS	[M+H]+	152.988	30932474
DeepCCS	[M-H]-	150.415	30932474
DeepCCS	[M-2H]-	186.353	30932474
DeepCCS	[M+Na]+	162.016	30932474
AllCCS	[M+H]+	154.7	32859911
AllCCS	[M+H-H2O]+	151.4	32859911
AllCCS	[M+NH4]+	157.8	32859911
AllCCS	[M+Na]+	158.7	32859911
AllCCS	[M-H]-	152.3	32859911
AllCCS	[M+Na-2H]-	153.3	32859911
AllCCS	[M+HCOO]-	154.5	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	4.74 minutes	32390414
Predicted by Siyang on May 30, 2022	11.5745 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.35 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	25.1 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1688.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	283.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	105.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	164.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	56.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	403.8 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	459.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	99.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	864.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	365.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1472.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	288.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	307.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	503.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	211.5 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	197.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Glycerol 1-propanoate diacetate	CCC(=O)OCC(COC(C)=O)OC(C)=O	2358.8	Standard polar	33892256
Glycerol 1-propanoate diacetate	CCC(=O)OCC(COC(C)=O)OC(C)=O	1351.3	Standard non polar	33892256
Glycerol 1-propanoate diacetate	CCC(=O)OCC(COC(C)=O)OC(C)=O	1521.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Glycerol 1-propanoate diacetate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycerol 1-propanoate diacetate 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 1-propanoate diacetate 10V, Positive-QTOF	splash10-0udi-0090000000-f344b54a997e5af47ab0	2017-10-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol 1-propanoate diacetate 20V, Positive-QTOF	splash10-0udi-0090000000-f344b54a997e5af47ab0	2017-10-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol 1-propanoate diacetate 40V, Positive-QTOF	splash10-0air-0930000000-8268e1dd683d40861e98	2017-10-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol 1-propanoate diacetate 10V, Positive-QTOF	splash10-0udi-0090000000-a95149367a40f1f5b846	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol 1-propanoate diacetate 20V, Positive-QTOF	splash10-0udi-0090000000-a95149367a40f1f5b846	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol 1-propanoate diacetate 40V, Positive-QTOF	splash10-0ac0-1930000000-435dfaa528a45989bad9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol 1-propanoate diacetate 10V, Positive-QTOF	splash10-000i-0090000000-2b9c9c37ba98e5f36ae5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol 1-propanoate diacetate 20V, Positive-QTOF	splash10-000i-0090000000-2b9c9c37ba98e5f36ae5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol 1-propanoate diacetate 40V, Positive-QTOF	splash10-01b0-9440000000-e12f45a679ede2d5dc39	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol 1-propanoate diacetate 10V, Positive-QTOF	splash10-05us-5940000000-e66bd9b6dab3a1895ef5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol 1-propanoate diacetate 20V, Positive-QTOF	splash10-0671-9600000000-ec8e5c201bb1a09aa52f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol 1-propanoate diacetate 40V, Positive-QTOF	splash10-0292-9300000000-98d77e50f2fdf17a0756	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol 1-propanoate diacetate 10V, Negative-QTOF	splash10-001i-4910000000-56661ef13cd83101af2c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol 1-propanoate diacetate 20V, Negative-QTOF	splash10-00di-9100000000-2bcba40cb302d7a774d0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol 1-propanoate diacetate 40V, Negative-QTOF	splash10-0a4i-9100000000-a897b005d9cb3b86f855	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol 1-propanoate diacetate 10V, Positive-QTOF	splash10-0a4i-0090000000-382fdb329544a1822407	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol 1-propanoate diacetate 20V, Positive-QTOF	splash10-0a4i-0090000000-382fdb329544a1822407	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol 1-propanoate diacetate 40V, Positive-QTOF	splash10-0a4i-0090000000-382fdb329544a1822407	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)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	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

FDB008289

KNApSAcK ID

Not Available

Chemspider ID

16787636

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

20111767

PDB ID

Not Available

ChEBI ID

172473

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1827311

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Ghosh S, Strum JC, Bell RM: Lipid biochemistry: functions of glycerolipids and sphingolipids in cellular signaling. FASEB J. 1997 Jan;11(1):45-50. [PubMed:9034165 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.
Linda T. Welson (2006). Triglycerides and Cholesterol Research. Nova Science Publishers Inc..

Showing metabocard for Glycerol 1-propanoate diacetate (HMDB0031640)

MOL for HMDB0031640 (Glycerol 1-propanoate diacetate)

3D MOL for HMDB0031640 (Glycerol 1-propanoate diacetate)

3D SDF for HMDB0031640 (Glycerol 1-propanoate diacetate)

3D-SDF for HMDB0031640 (Glycerol 1-propanoate diacetate)

PDB for HMDB0031640 (Glycerol 1-propanoate diacetate)

3D PDB for HMDB0031640 (Glycerol 1-propanoate diacetate)

SMILES for HMDB0031640 (Glycerol 1-propanoate diacetate)

INCHI for HMDB0031640 (Glycerol 1-propanoate diacetate)

Structure for HMDB0031640 (Glycerol 1-propanoate diacetate)

3D Structure for HMDB0031640 (Glycerol 1-propanoate diacetate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra