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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:31:08 UTC

Update Date

2022-03-07 02:52:12 UTC

HMDB ID

HMDB0029556

Secondary Accession Numbers

HMDB29556

Metabolite Identification

Common Name

Glycerol tribenzoate

Description

Glycerol tribenzoate belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. Glycerol tribenzoate is a balsamic, benzophenone, and clean tasting compound. Based on a literature review very few articles have been published on Glycerol tribenzoate.

Structure

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


  Mrv0541 05061304492D          

 30 32  0  0  0  0            999 V2000
   10.7171    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  2  0  0  0  0
  7  2  1  0  0  0  0
  8  3  2  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  2  0  0  0  0
 12  6  1  0  0  0  0
 13  7  2  0  0  0  0
 14  8  1  0  0  0  0
 15  9  2  0  0  0  0
 18 10  2  0  0  0  0
 18 11  1  0  0  0  0
 19 12  2  0  0  0  0
 19 13  1  0  0  0  0
 20 14  2  0  0  0  0
 20 15  1  0  0  0  0
 21 16  1  0  0  0  0
 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
 23 19  1  0  0  0  0
 24 20  1  0  0  0  0
 25 22  2  0  0  0  0
 26 23  2  0  0  0  0
 27 24  2  0  0  0  0
 28 16  1  0  0  0  0
 28 22  1  0  0  0  0
 29 17  1  0  0  0  0
 29 23  1  0  0  0  0
 30 21  1  0  0  0  0
 30 24  1  0  0  0  0
M  END

HMDB0029556
     RDKit          3D
Glycerol tribenzoate
 50 52  0  0  0  0  0  0  0  0999 V2000
   -1.8687   -2.2755   -2.5761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7548   -2.2577   -1.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8423   -1.1606   -0.9148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1442    0.0000   -0.8411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7291    0.0305   -0.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2800   -0.7103   -1.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5808   -0.3838   -0.6492 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9961   -0.6691    0.6274 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1941   -1.2606    1.3986 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3469   -0.2981    1.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2294    0.3479    0.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4909    0.6865    0.7287 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8724    0.3895    2.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0031   -0.2580    2.8542 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7272   -0.6005    2.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3472    1.4293   -0.4873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0381    2.1211    0.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0928    1.5306    1.7837 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3583    3.5451    0.6306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4266    4.2104   -0.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8013    5.5458   -0.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1051    6.2167    0.5949 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0315    5.5326    1.7869 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6598    4.2032    1.8033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6379   -3.4373   -1.5764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6413   -3.5065   -0.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4708   -4.6118   -0.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3093   -5.6827   -1.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3217   -5.6427   -2.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4878   -4.5228   -2.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7096    0.6807   -0.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1919    0.6243   -1.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6843   -0.2131    0.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1675   -1.8233   -1.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2784   -0.3851   -2.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9769    0.6028   -0.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1713    1.1928    0.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8510    0.6401    2.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2528   -0.5194    3.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0304   -1.1066    3.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1895    3.6944   -1.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8544    6.0744   -1.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3983    7.2489    0.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2614    6.0120    2.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6032    3.6654    2.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7810   -2.6692    0.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2655   -4.6749    0.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9276   -6.5697   -1.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1866   -6.4975   -2.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7057   -4.4883   -3.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  5 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
  2 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 15 10  1  0
 24 19  1  0
 30 25  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
 11 36  1  0
 12 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  0
 20 41  1  0
 21 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
 26 46  1  0
 27 47  1  0
 28 48  1  0
 29 49  1  0
 30 50  1  0
M  END


  Mrv0541 05061304492D          

 30 32  0  0  0  0            999 V2000
   10.7171    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  2  0  0  0  0
  7  2  1  0  0  0  0
  8  3  2  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  2  0  0  0  0
 12  6  1  0  0  0  0
 13  7  2  0  0  0  0
 14  8  1  0  0  0  0
 15  9  2  0  0  0  0
 18 10  2  0  0  0  0
 18 11  1  0  0  0  0
 19 12  2  0  0  0  0
 19 13  1  0  0  0  0
 20 14  2  0  0  0  0
 20 15  1  0  0  0  0
 21 16  1  0  0  0  0
 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
 23 19  1  0  0  0  0
 24 20  1  0  0  0  0
 25 22  2  0  0  0  0
 26 23  2  0  0  0  0
 27 24  2  0  0  0  0
 28 16  1  0  0  0  0
 28 22  1  0  0  0  0
 29 17  1  0  0  0  0
 29 23  1  0  0  0  0
 30 21  1  0  0  0  0
 30 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029556

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C(OCC(COC(=O)C1=CC=CC=C1)OC(=O)C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H20O6/c25-22(18-10-4-1-5-11-18)28-16-21(30-24(27)20-14-8-3-9-15-20)17-29-23(26)19-12-6-2-7-13-19/h1-15,21H,16-17H2

> <INCHI_KEY>
HIZCTWCPHWUPFU-UHFFFAOYSA-N

> <FORMULA>
C24H20O6

> <MOLECULAR_WEIGHT>
404.412

> <EXACT_MASS>
404.125988372

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
42.43730582023599

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3-bis(benzoyloxy)propyl benzoate

> <ALOGPS_LOGP>
4.11

> <JCHEM_LOGP>
5.646885523333333

> <ALOGPS_LOGS>
-5.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.4224999437877335

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
109.98209999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.83e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-bis(benzoyloxy)propyl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029556
     RDKit          3D
Glycerol tribenzoate
 50 52  0  0  0  0  0  0  0  0999 V2000
   -1.8687   -2.2755   -2.5761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7548   -2.2577   -1.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8423   -1.1606   -0.9148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1442    0.0000   -0.8411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7291    0.0305   -0.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2800   -0.7103   -1.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5808   -0.3838   -0.6492 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9961   -0.6691    0.6274 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1941   -1.2606    1.3986 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3469   -0.2981    1.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2294    0.3479    0.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4909    0.6865    0.7287 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8724    0.3895    2.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0031   -0.2580    2.8542 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7272   -0.6005    2.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3472    1.4293   -0.4873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0381    2.1211    0.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0928    1.5306    1.7837 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3583    3.5451    0.6306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4266    4.2104   -0.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8013    5.5458   -0.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1051    6.2167    0.5949 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0315    5.5326    1.7869 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6598    4.2032    1.8033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6379   -3.4373   -1.5764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6413   -3.5065   -0.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4708   -4.6118   -0.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3093   -5.6827   -1.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3217   -5.6427   -2.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4878   -4.5228   -2.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7096    0.6807   -0.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1919    0.6243   -1.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6843   -0.2131    0.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1675   -1.8233   -1.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2784   -0.3851   -2.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9769    0.6028   -0.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1713    1.1928    0.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8510    0.6401    2.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2528   -0.5194    3.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0304   -1.1066    3.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1895    3.6944   -1.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8544    6.0744   -1.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3983    7.2489    0.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2614    6.0120    2.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6032    3.6654    2.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7810   -2.6692    0.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2655   -4.6749    0.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9276   -6.5697   -1.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1866   -6.4975   -2.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7057   -4.4883   -3.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  5 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
  2 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 15 10  1  0
 24 19  1  0
 30 25  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
 11 36  1  0
 12 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  0
 20 41  1  0
 21 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
 26 46  1  0
 27 47  1  0
 28 48  1  0
 29 49  1  0
 30 50  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      20.005   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669   9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.672   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      20.005   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.003   8.470   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.338   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.672   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.003   6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      17.338   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.004   1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      16.004   0.000   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       9.336   3.850   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      14.671   2.310   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      12.003   3.850   0.000  0.00  0.00           O+0
CONECT    1    4    5                                                       
CONECT    2    6    7                                                       
CONECT    3    8    9                                                       
CONECT    4    1   10                                                       
CONECT    5    1   11                                                       
CONECT    6    2   12                                                       
CONECT    7    2   13                                                       
CONECT    8    3   14                                                       
CONECT    9    3   15                                                       
CONECT   10    4   18                                                       
CONECT   11    5   18                                                       
CONECT   12    6   19                                                       
CONECT   13    7   19                                                       
CONECT   14    8   20                                                       
CONECT   15    9   20                                                       
CONECT   16   21   28                                                       
CONECT   17   21   29                                                       
CONECT   18   10   11   22                                                  
CONECT   19   12   13   23                                                  
CONECT   20   14   15   24                                                  
CONECT   21   16   17   30                                                  
CONECT   22   18   25   28                                                  
CONECT   23   19   26   29                                                  
CONECT   24   20   27   30                                                  
CONECT   25   22                                                            
CONECT   26   23                                                            
CONECT   27   24                                                            
CONECT   28   16   22                                                       
CONECT   29   17   23                                                       
CONECT   30   21   24                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   64    0
END

COMPND    HMDB0029556
HETATM    1  O1  UNL     1      -1.869  -2.276  -2.576  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.755  -2.258  -1.696  1.00  0.00           C  
HETATM    3  O2  UNL     1      -2.842  -1.161  -0.915  1.00  0.00           O  
HETATM    4  C2  UNL     1      -2.144   0.000  -0.841  1.00  0.00           C  
HETATM    5  C3  UNL     1      -0.729   0.030  -0.384  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.280  -0.710  -1.172  1.00  0.00           C  
HETATM    7  O3  UNL     1       1.581  -0.384  -0.649  1.00  0.00           O  
HETATM    8  C5  UNL     1       1.996  -0.669   0.627  1.00  0.00           C  
HETATM    9  O4  UNL     1       1.194  -1.261   1.399  1.00  0.00           O  
HETATM   10  C6  UNL     1       3.347  -0.298   1.100  1.00  0.00           C  
HETATM   11  C7  UNL     1       4.229   0.348   0.265  1.00  0.00           C  
HETATM   12  C8  UNL     1       5.491   0.686   0.729  1.00  0.00           C  
HETATM   13  C9  UNL     1       5.872   0.390   2.000  1.00  0.00           C  
HETATM   14  C10 UNL     1       5.003  -0.258   2.854  1.00  0.00           C  
HETATM   15  C11 UNL     1       3.727  -0.600   2.386  1.00  0.00           C  
HETATM   16  O5  UNL     1      -0.347   1.429  -0.487  1.00  0.00           O  
HETATM   17  C12 UNL     1      -0.038   2.121   0.667  1.00  0.00           C  
HETATM   18  O6  UNL     1      -0.093   1.531   1.784  1.00  0.00           O  
HETATM   19  C13 UNL     1       0.358   3.545   0.631  1.00  0.00           C  
HETATM   20  C14 UNL     1       0.427   4.210  -0.561  1.00  0.00           C  
HETATM   21  C15 UNL     1       0.801   5.546  -0.565  1.00  0.00           C  
HETATM   22  C16 UNL     1       1.105   6.217   0.595  1.00  0.00           C  
HETATM   23  C17 UNL     1       1.032   5.533   1.787  1.00  0.00           C  
HETATM   24  C18 UNL     1       0.660   4.203   1.803  1.00  0.00           C  
HETATM   25  C19 UNL     1      -3.638  -3.437  -1.576  1.00  0.00           C  
HETATM   26  C20 UNL     1      -4.641  -3.507  -0.636  1.00  0.00           C  
HETATM   27  C21 UNL     1      -5.471  -4.612  -0.522  1.00  0.00           C  
HETATM   28  C22 UNL     1      -5.309  -5.683  -1.359  1.00  0.00           C  
HETATM   29  C23 UNL     1      -4.322  -5.643  -2.303  1.00  0.00           C  
HETATM   30  C24 UNL     1      -3.488  -4.523  -2.411  1.00  0.00           C  
HETATM   31  H1  UNL     1      -2.710   0.681  -0.122  1.00  0.00           H  
HETATM   32  H2  UNL     1      -2.192   0.624  -1.798  1.00  0.00           H  
HETATM   33  H3  UNL     1      -0.684  -0.213   0.691  1.00  0.00           H  
HETATM   34  H4  UNL     1       0.168  -1.823  -1.059  1.00  0.00           H  
HETATM   35  H5  UNL     1       0.278  -0.385  -2.223  1.00  0.00           H  
HETATM   36  H6  UNL     1       3.977   0.603  -0.742  1.00  0.00           H  
HETATM   37  H7  UNL     1       6.171   1.193   0.062  1.00  0.00           H  
HETATM   38  H8  UNL     1       6.851   0.640   2.394  1.00  0.00           H  
HETATM   39  H9  UNL     1       5.253  -0.519   3.876  1.00  0.00           H  
HETATM   40  H10 UNL     1       3.030  -1.107   3.034  1.00  0.00           H  
HETATM   41  H11 UNL     1       0.190   3.694  -1.487  1.00  0.00           H  
HETATM   42  H12 UNL     1       0.854   6.074  -1.523  1.00  0.00           H  
HETATM   43  H13 UNL     1       1.398   7.249   0.628  1.00  0.00           H  
HETATM   44  H14 UNL     1       1.261   6.012   2.744  1.00  0.00           H  
HETATM   45  H15 UNL     1       0.603   3.665   2.753  1.00  0.00           H  
HETATM   46  H16 UNL     1      -4.781  -2.669   0.032  1.00  0.00           H  
HETATM   47  H17 UNL     1      -6.266  -4.675   0.217  1.00  0.00           H  
HETATM   48  H18 UNL     1      -5.928  -6.570  -1.314  1.00  0.00           H  
HETATM   49  H19 UNL     1      -4.187  -6.498  -2.976  1.00  0.00           H  
HETATM   50  H20 UNL     1      -2.706  -4.488  -3.157  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   25
CONECT    3    4
CONECT    4    5   31   32
CONECT    5    6   16   33
CONECT    6    7   34   35
CONECT    7    8
CONECT    8    9    9   10
CONECT   10   11   11   15
CONECT   11   12   36
CONECT   12   13   13   37
CONECT   13   14   38
CONECT   14   15   15   39
CONECT   15   40
CONECT   16   17
CONECT   17   18   18   19
CONECT   19   20   20   24
CONECT   20   21   41
CONECT   21   22   22   42
CONECT   22   23   43
CONECT   23   24   24   44
CONECT   24   45
CONECT   25   26   26   30
CONECT   26   27   46
CONECT   27   28   28   47
CONECT   28   29   48
CONECT   29   30   30   49
CONECT   30   50
END

HMDB0029556
     RDKit          3D
Glycerol tribenzoate
 50 52  0  0  0  0  0  0  0  0999 V2000
   -1.8687   -2.2755   -2.5761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7548   -2.2577   -1.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8423   -1.1606   -0.9148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1442    0.0000   -0.8411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7291    0.0305   -0.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2800   -0.7103   -1.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5808   -0.3838   -0.6492 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9961   -0.6691    0.6274 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1941   -1.2606    1.3986 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3469   -0.2981    1.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2294    0.3479    0.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4909    0.6865    0.7287 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8724    0.3895    2.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0031   -0.2580    2.8542 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7272   -0.6005    2.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3472    1.4293   -0.4873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0381    2.1211    0.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0928    1.5306    1.7837 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3583    3.5451    0.6306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4266    4.2104   -0.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8013    5.5458   -0.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1051    6.2167    0.5949 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0315    5.5326    1.7869 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6598    4.2032    1.8033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6379   -3.4373   -1.5764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6413   -3.5065   -0.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4708   -4.6118   -0.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3093   -5.6827   -1.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3217   -5.6427   -2.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4878   -4.5228   -2.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7096    0.6807   -0.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1919    0.6243   -1.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6843   -0.2131    0.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1675   -1.8233   -1.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2784   -0.3851   -2.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9769    0.6028   -0.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1713    1.1928    0.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8510    0.6401    2.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2528   -0.5194    3.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0304   -1.1066    3.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1895    3.6944   -1.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8544    6.0744   -1.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3983    7.2489    0.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2614    6.0120    2.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6032    3.6654    2.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7810   -2.6692    0.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2655   -4.6749    0.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9276   -6.5697   -1.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1866   -6.4975   -2.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7057   -4.4883   -3.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  5 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
  2 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 15 10  1  0
 24 19  1  0
 30 25  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
 11 36  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Glycerol tribenzoic acid	Generator
1,2,3-Propanetriol, 1,2,3-tribenzoate	HMDB
1,2,3-Propanetriol, tribenzoate	HMDB
FEMA 3398	HMDB
Glycerol, tribenzoate	HMDB
Glyceryl tribenzoate	HMDB
Mollit b	HMDB
Plastic a	HMDB
Tribenzoin	HMDB
Uniplex 260	HMDB
1,3-Bis(benzoyloxy)propan-2-yl benzoic acid	Generator

Chemical Formula

C₂₄H₂₀O₆

Average Molecular Weight

404.412

Monoisotopic Molecular Weight

404.125988372

IUPAC Name

2,3-bis(benzoyloxy)propyl benzoate

Traditional Name

2,3-bis(benzoyloxy)propyl benzoate

CAS Registry Number

614-33-5

SMILES

O=C(OCC(COC(=O)C1=CC=CC=C1)OC(=O)C1=CC=CC=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C24H20O6/c25-22(18-10-4-1-5-11-18)28-16-21(30-24(27)20-14-8-3-9-15-20)17-29-23(26)19-12-6-2-7-13-19/h1-15,21H,16-17H2

InChI Key

HIZCTWCPHWUPFU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzoic acid esters

Alternative Parents

Substituents

Benzoate ester
Tricarboxylic acid or derivatives
Benzoyl
Glycerolipid
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Cell membrane (HMDB: HMDB0029556)

Cellular substructure

Membrane (HMDB: HMDB0029556)

Source

Endogenous

Endogenous (HMDB: HMDB0029556)

Exogenous

Food

Food (HMDB: HMDB0029556)

Process

Not Available

Role

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring agent (HMDB: HMDB0029556)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	76 °C	Not Available
Boiling Point	548.91 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	0 slightly	The Good Scents Company Information System
LogP	5.779 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0018 g/L	ALOGPS
logP	4.11	ALOGPS
logP	5.65	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Basic)	-6.4	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	109.98 m³·mol⁻¹	ChemAxon
Polarizability	42.44 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	193.301	31661259
DarkChem	[M-H]-	190.476	31661259
DeepCCS	[M+H]+	202.665	30932474
DeepCCS	[M-H]-	200.307	30932474
DeepCCS	[M-2H]-	234.426	30932474
DeepCCS	[M+Na]+	209.653	30932474
AllCCS	[M+H]+	195.8	32859911
AllCCS	[M+H-H2O]+	193.2	32859911
AllCCS	[M+NH4]+	198.2	32859911
AllCCS	[M+Na]+	198.9	32859911
AllCCS	[M-H]-	192.1	32859911
AllCCS	[M+Na-2H]-	191.4	32859911
AllCCS	[M+HCOO]-	190.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Glycerol tribenzoate	O=C(OCC(COC(=O)C1=CC=CC=C1)OC(=O)C1=CC=CC=C1)C1=CC=CC=C1	4738.6	Standard polar	33892256
Glycerol tribenzoate	O=C(OCC(COC(=O)C1=CC=CC=C1)OC(=O)C1=CC=CC=C1)C1=CC=CC=C1	3117.7	Standard non polar	33892256
Glycerol tribenzoate	O=C(OCC(COC(=O)C1=CC=CC=C1)OC(=O)C1=CC=CC=C1)C1=CC=CC=C1	3104.5	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 tribenzoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0bu0-2950000000-0a51d4e2e2ad788e54c7	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycerol tribenzoate 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 tribenzoate 10V, Positive-QTOF	splash10-0a59-0791700000-7ab08917e0ca8e89f453	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol tribenzoate 20V, Positive-QTOF	splash10-0a59-0960100000-7e6dcc4911c0daf02002	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol tribenzoate 40V, Positive-QTOF	splash10-0a4i-2900000000-8ad6697419f8ef24b466	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol tribenzoate 10V, Negative-QTOF	splash10-0ul0-1950600000-7583715e2a82af3b4609	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol tribenzoate 20V, Negative-QTOF	splash10-00di-3920000000-987f57d149487b7dc666	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol tribenzoate 40V, Negative-QTOF	splash10-00b9-6900000000-9e41e7138d5edfbd5f66	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol tribenzoate 10V, Positive-QTOF	splash10-0a59-0950200000-fa28f90d2355e95b48f3	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol tribenzoate 20V, Positive-QTOF	splash10-0a4i-0910000000-5da4db96ff1207b62d43	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol tribenzoate 40V, Positive-QTOF	splash10-0a6r-3900000000-c627a1f547fe4844e058	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol tribenzoate 10V, Negative-QTOF	splash10-00c0-2950200000-11502a3bb2a604c47eaf	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol tribenzoate 20V, Negative-QTOF	splash10-05di-5900000000-a29aacbc5ead8411917d	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol tribenzoate 40V, Negative-QTOF	splash10-004i-9200000000-fa75ef14c246b9769f02	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

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

FDB000707

KNApSAcK ID

Not Available

Chemspider ID

55103

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

61156

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1025141

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Glycerol tribenzoate (HMDB0029556)

MOL for HMDB0029556 (Glycerol tribenzoate)

3D MOL for HMDB0029556 (Glycerol tribenzoate)

3D SDF for HMDB0029556 (Glycerol tribenzoate)

3D-SDF for HMDB0029556 (Glycerol tribenzoate)

PDB for HMDB0029556 (Glycerol tribenzoate)

3D PDB for HMDB0029556 (Glycerol tribenzoate)

SMILES for HMDB0029556 (Glycerol tribenzoate)

INCHI for HMDB0029556 (Glycerol tribenzoate)

Structure for HMDB0029556 (Glycerol tribenzoate)

3D Structure for HMDB0029556 (Glycerol tribenzoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra