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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:40:55 UTC

Update Date

2022-03-07 02:52:49 UTC

HMDB ID

HMDB0031094

Secondary Accession Numbers

HMDB31094

Metabolite Identification

Common Name

Glycerol tributanoate

Description

Glycerol tributanoate, also known as butyrin or 1,2,3-tributyrylglycerol, 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 tributanoate.

Structure

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

HMDB0031094
     RDKit          3D
Glycerol tributanoate
 47 46  0  0  0  0  0  0  0  0999 V2000
   -4.0496   -3.0165    1.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1776   -3.6576    0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3798   -2.6015   -0.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4923   -1.8593    0.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4615   -2.2144    1.4612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7032   -0.8061   -0.1347 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1619   -0.0699    0.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8173    1.0113   -0.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4057    0.4460   -1.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5092   -0.3232   -1.3879 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8629   -1.5468   -0.9398 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9926   -2.2255   -0.3593 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2242   -2.1352   -1.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2641   -1.3869   -0.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0286   -1.3170    1.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3265    1.8338   -0.5275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3330    3.1425   -0.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6247    3.5750    0.5701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4948    4.0147   -0.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3740    4.0607    0.7519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6027    4.8910    0.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9361   -1.9039    1.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1117   -3.2859    0.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7410   -3.3617    2.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4441   -4.3215    0.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7582   -4.2714   -0.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0658   -1.9565   -1.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7003   -3.1550   -1.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8626   -0.6376    1.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5742    0.4536    1.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4773    1.6475    0.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6360    1.3542   -2.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5642   -0.0349   -2.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5602   -2.1937   -2.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2256   -3.1901   -0.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2218   -1.9769   -0.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4500   -0.3809   -0.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1521   -0.6841    1.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9702   -0.8901    1.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9090   -2.3389    1.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1401    5.0211   -0.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0123    3.5520   -1.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7205    4.4229    1.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6059    3.0084    1.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3775    5.7949   -0.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3987    4.2927    0.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9387    5.2207    1.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
  8 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
 15 40  1  0
 19 41  1  0
 19 42  1  0
 20 43  1  0
 20 44  1  0
 21 45  1  0
 21 46  1  0
 21 47  1  0
M  END


  Mrv0541 08271307202D          

 21 20  0  0  0  0            999 V2000
   -4.8395   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7342   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9816    0.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0197   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9816    0.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3052   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2671   -0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2671   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1618   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5526   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6961   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5908   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2671   -1.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6961   -3.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5908   -3.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9816   -1.6204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9816   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8763   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5526   -1.6204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 12 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
 16 13  2  0  0  0  0
 17 14  2  0  0  0  0
 18 15  2  0  0  0  0
 19 10  1  0  0  0  0
 19 13  1  0  0  0  0
 20 11  1  0  0  0  0
 20 14  1  0  0  0  0
 21 12  1  0  0  0  0
 21 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031094

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H26O6/c1-4-7-13(16)19-10-12(21-15(18)9-6-3)11-20-14(17)8-5-2/h12H,4-11H2,1-3H3

> <INCHI_KEY>
UYXTWWCETRIEDR-UHFFFAOYSA-N

> <FORMULA>
C15H26O6

> <MOLECULAR_WEIGHT>
302.3633

> <EXACT_MASS>
302.172938564

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
32.967592969103634

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3-bis(butanoyloxy)propan-2-yl butanoate

> <ALOGPS_LOGP>
2.71

> <JCHEM_LOGP>
2.9196757443333334

> <ALOGPS_LOGS>
-2.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.565759760414948

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
75.65429999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tributyrin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031094
     RDKit          3D
Glycerol tributanoate
 47 46  0  0  0  0  0  0  0  0999 V2000
   -4.0496   -3.0165    1.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1776   -3.6576    0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3798   -2.6015   -0.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4923   -1.8593    0.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4615   -2.2144    1.4612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7032   -0.8061   -0.1347 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1619   -0.0699    0.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8173    1.0113   -0.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4057    0.4460   -1.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5092   -0.3232   -1.3879 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8629   -1.5468   -0.9398 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9926   -2.2255   -0.3593 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2242   -2.1352   -1.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2641   -1.3869   -0.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0286   -1.3170    1.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3265    1.8338   -0.5275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3330    3.1425   -0.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6247    3.5750    0.5701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4948    4.0147   -0.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3740    4.0607    0.7519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6027    4.8910    0.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9361   -1.9039    1.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1117   -3.2859    0.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7410   -3.3617    2.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4441   -4.3215    0.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7582   -4.2714   -0.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0658   -1.9565   -1.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7003   -3.1550   -1.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8626   -0.6376    1.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5742    0.4536    1.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4773    1.6475    0.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6360    1.3542   -2.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5642   -0.0349   -2.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5602   -2.1937   -2.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2256   -3.1901   -0.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2218   -1.9769   -0.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4500   -0.3809   -0.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1521   -0.6841    1.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9702   -0.8901    1.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9090   -2.3389    1.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1401    5.0211   -0.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0123    3.5520   -1.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7205    4.4229    1.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6059    3.0084    1.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3775    5.7949   -0.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3987    4.2927    0.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9387    5.2207    1.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
  8 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
 15 40  1  0
 19 41  1  0
 19 42  1  0
 20 43  1  0
 20 44  1  0
 21 45  1  0
 21 46  1  0
 21 47  1  0
M  END

HEADER    PROTEIN                                 27-AUG-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-AUG-13         0                                  
HETATM    1  C   UNK     0      -9.034  -4.565   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.971  -4.565   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.699   1.595   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.700  -5.335   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.637  -5.335   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.699   0.055   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.366  -4.565   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.303  -4.565   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.365  -0.715   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.365  -5.335   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.302  -5.335   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.032  -4.565   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.033  -5.335   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.969  -5.335   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.365  -2.255   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -5.033  -6.875   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       2.969  -6.875   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -3.699  -3.025   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -3.699  -4.565   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       1.636  -4.565   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -1.032  -3.025   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    6                                                            
CONECT    4    1    7                                                       
CONECT    5    2    8                                                       
CONECT    6    3    9                                                       
CONECT    7    4   13                                                       
CONECT    8    5   14                                                       
CONECT    9    6   15                                                       
CONECT   10   12   19                                                       
CONECT   11   12   20                                                       
CONECT   12   10   11   21                                                  
CONECT   13    7   16   19                                                  
CONECT   14    8   17   20                                                  
CONECT   15    9   18   21                                                  
CONECT   16   13                                                            
CONECT   17   14                                                            
CONECT   18   15                                                            
CONECT   19   10   13                                                       
CONECT   20   11   14                                                       
CONECT   21   12   15                                                       
MASTER        0    0    0    0    0    0    0    0   21    0   40    0
END

COMPND    HMDB0031094
HETATM    1  C1  UNL     1      -4.050  -3.017   1.125  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.178  -3.658   0.073  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.380  -2.602  -0.669  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.492  -1.859   0.258  1.00  0.00           C  
HETATM    5  O1  UNL     1      -1.462  -2.214   1.461  1.00  0.00           O  
HETATM    6  O2  UNL     1      -0.703  -0.806  -0.135  1.00  0.00           O  
HETATM    7  C5  UNL     1       0.162  -0.070   0.694  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.817   1.011  -0.142  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.406   0.446  -1.388  1.00  0.00           C  
HETATM   10  O3  UNL     1       2.509  -0.323  -1.388  1.00  0.00           O  
HETATM   11  C8  UNL     1       2.863  -1.547  -0.940  1.00  0.00           C  
HETATM   12  O4  UNL     1       1.993  -2.225  -0.359  1.00  0.00           O  
HETATM   13  C9  UNL     1       4.224  -2.135  -1.093  1.00  0.00           C  
HETATM   14  C10 UNL     1       5.264  -1.387  -0.328  1.00  0.00           C  
HETATM   15  C11 UNL     1       5.029  -1.317   1.160  1.00  0.00           C  
HETATM   16  O5  UNL     1      -0.326   1.834  -0.528  1.00  0.00           O  
HETATM   17  C12 UNL     1      -0.333   3.142  -0.112  1.00  0.00           C  
HETATM   18  O6  UNL     1       0.625   3.575   0.570  1.00  0.00           O  
HETATM   19  C13 UNL     1      -1.495   4.015  -0.492  1.00  0.00           C  
HETATM   20  C14 UNL     1      -2.374   4.061   0.752  1.00  0.00           C  
HETATM   21  C15 UNL     1      -3.603   4.891   0.585  1.00  0.00           C  
HETATM   22  H1  UNL     1      -3.936  -1.904   1.051  1.00  0.00           H  
HETATM   23  H2  UNL     1      -5.112  -3.286   0.929  1.00  0.00           H  
HETATM   24  H3  UNL     1      -3.741  -3.362   2.127  1.00  0.00           H  
HETATM   25  H4  UNL     1      -2.444  -4.322   0.577  1.00  0.00           H  
HETATM   26  H5  UNL     1      -3.758  -4.271  -0.627  1.00  0.00           H  
HETATM   27  H6  UNL     1      -3.066  -1.957  -1.229  1.00  0.00           H  
HETATM   28  H7  UNL     1      -1.700  -3.155  -1.380  1.00  0.00           H  
HETATM   29  H8  UNL     1       0.863  -0.638   1.278  1.00  0.00           H  
HETATM   30  H9  UNL     1      -0.574   0.454   1.430  1.00  0.00           H  
HETATM   31  H10 UNL     1       1.477   1.647   0.431  1.00  0.00           H  
HETATM   32  H11 UNL     1       1.636   1.354  -2.051  1.00  0.00           H  
HETATM   33  H12 UNL     1       0.564  -0.035  -2.017  1.00  0.00           H  
HETATM   34  H13 UNL     1       4.560  -2.194  -2.144  1.00  0.00           H  
HETATM   35  H14 UNL     1       4.226  -3.190  -0.721  1.00  0.00           H  
HETATM   36  H15 UNL     1       6.222  -1.977  -0.443  1.00  0.00           H  
HETATM   37  H16 UNL     1       5.450  -0.381  -0.763  1.00  0.00           H  
HETATM   38  H17 UNL     1       4.152  -0.684   1.434  1.00  0.00           H  
HETATM   39  H18 UNL     1       5.970  -0.890   1.615  1.00  0.00           H  
HETATM   40  H19 UNL     1       4.909  -2.339   1.543  1.00  0.00           H  
HETATM   41  H20 UNL     1      -1.140   5.021  -0.773  1.00  0.00           H  
HETATM   42  H21 UNL     1      -2.012   3.552  -1.348  1.00  0.00           H  
HETATM   43  H22 UNL     1      -1.721   4.423   1.588  1.00  0.00           H  
HETATM   44  H23 UNL     1      -2.606   3.008   1.019  1.00  0.00           H  
HETATM   45  H24 UNL     1      -3.377   5.795  -0.020  1.00  0.00           H  
HETATM   46  H25 UNL     1      -4.399   4.293   0.105  1.00  0.00           H  
HETATM   47  H26 UNL     1      -3.939   5.221   1.611  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3   25   26
CONECT    3    4   27   28
CONECT    4    5    5    6
CONECT    6    7
CONECT    7    8   29   30
CONECT    8    9   16   31
CONECT    9   10   32   33
CONECT   10   11
CONECT   11   12   12   13
CONECT   13   14   34   35
CONECT   14   15   36   37
CONECT   15   38   39   40
CONECT   16   17
CONECT   17   18   18   19
CONECT   19   20   41   42
CONECT   20   21   43   44
CONECT   21   45   46   47
END

HMDB0031094
     RDKit          3D
Glycerol tributanoate
 47 46  0  0  0  0  0  0  0  0999 V2000
   -4.0496   -3.0165    1.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1776   -3.6576    0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3798   -2.6015   -0.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4923   -1.8593    0.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4615   -2.2144    1.4612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7032   -0.8061   -0.1347 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1619   -0.0699    0.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8173    1.0113   -0.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4057    0.4460   -1.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5092   -0.3232   -1.3879 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8629   -1.5468   -0.9398 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9926   -2.2255   -0.3593 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2242   -2.1352   -1.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2641   -1.3869   -0.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0286   -1.3170    1.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3265    1.8338   -0.5275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3330    3.1425   -0.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6247    3.5750    0.5701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4948    4.0147   -0.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3740    4.0607    0.7519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6027    4.8910    0.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9361   -1.9039    1.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1117   -3.2859    0.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7410   -3.3617    2.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4441   -4.3215    0.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7582   -4.2714   -0.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0658   -1.9565   -1.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7003   -3.1550   -1.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8626   -0.6376    1.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5742    0.4536    1.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4773    1.6475    0.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6360    1.3542   -2.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5642   -0.0349   -2.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5602   -2.1937   -2.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2256   -3.1901   -0.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2218   -1.9769   -0.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4500   -0.3809   -0.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1521   -0.6841    1.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9702   -0.8901    1.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9090   -2.3389    1.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1401    5.0211   -0.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0123    3.5520   -1.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7205    4.4229    1.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6059    3.0084    1.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3775    5.7949   -0.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3987    4.2927    0.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9387    5.2207    1.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
  8 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
 15 40  1  0
 19 41  1  0
 19 42  1  0
 20 43  1  0
 20 44  1  0
 21 45  1  0
 21 46  1  0
 21 47  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,2,3-Propanetriol, tributyrate	ChEBI
1,2,3-Propanetriyl tributanoate	ChEBI
1,2,3-Tributanoylglycerol	ChEBI
1,2,3-Tributyrylglycerol	ChEBI
2,3-Bis(butyryloxy)propyl butyrate	ChEBI
Butanoic acid, 1,2,3-propanetriyl ester	ChEBI
Butyrin	ChEBI
Butyryl triglyceride	ChEBI
Glycerin tributyrate	ChEBI
Glycerol tributyrate	ChEBI
Glyceroltributyrin	ChEBI
Glyceryl tributyrate	ChEBI
Propane-1,2,3-triyl tributyrate	ChEBI
Tri-N-butyrin	ChEBI
Tributin	ChEBI
Tributyryl glyceride	ChEBI
1,2,3-Propanetriol, tributyric acid	Generator
1,2,3-Propanetriyl tributanoic acid	Generator
2,3-Bis(butyryloxy)propyl butyric acid	Generator
Butanoate, 1,2,3-propanetriyl ester	Generator
Glycerin tributyric acid	Generator
Glycerol tributyric acid	Generator
Glyceryl tributyric acid	Generator
Propane-1,2,3-triyl tributyric acid	Generator
Glycerol tributanoic acid	Generator
Tributyrylglycerol	MeSH
Butyric acid triester with glycerin	HMDB
FEMA 2223	HMDB
Kodaflex	HMDB
NSC 661583	HMDB
Tri-butyrin	HMDB
Tributyrin	HMDB
Tributyrinine	HMDB
Tributyrl glyceride	HMDB
Tributyroin	HMDB
Glycerol tributanoate	ChEBI

Chemical Formula

C₁₅H₂₆O₆

Average Molecular Weight

302.3633

Monoisotopic Molecular Weight

302.172938564

IUPAC Name

1,3-bis(butanoyloxy)propan-2-yl butanoate

Traditional Name

tributyrin

CAS Registry Number

60-01-5

SMILES

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

InChI Identifier

InChI=1S/C15H26O6/c1-4-7-13(16)19-10-12(21-15(18)9-6-3)11-20-14(17)8-5-2/h12H,4-11H2,1-3H3

InChI Key

UYXTWWCETRIEDR-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
Fatty acid ester
Fatty acyl
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

butyrate ester (CHEBI:35020 )
triglyceride (CHEBI:35020 )
Triacylglycerols (C13870 )
a triacylglycerol (CPD-13014 )

Ontology

Physiological effect

Health effect

Cancer

Cancer (HMDB: HMDB0031094)

Cell membrane (HMDB: HMDB0031094)
Adiposome (HMDB: HMDB0031094)

Biofluid or Excreta

Blood (HMDB: HMDB0031094)

Tissue substructure

Adipose tissue (HMDB: HMDB0031094)

Cellular substructure

Extracellular (HMDB: HMDB0031094)
Membrane (HMDB: HMDB0031094)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031094)

Source

Endogenous

Endogenous (HMDB: HMDB0031094)

Plant

Animal

Animal (HMDB: HMDB0031094)

Exogenous

Food

Food (HMDB: HMDB0031094)

Vegetable

Shoot vegetable

Fruit vegetable

Eggplant (FooDB: FOOD00174)
Avocado (FooDB: FOOD00130)
Groundcherry (FooDB: FOOD00371)
Olive (FooDB: FOOD00121)
Pepper (FooDB: FOOD00040)
Garden tomato (FooDB: FOOD00171)
Mexican groundcherry (FooDB: FOOD00491)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Garden tomato (var.) (FooDB: FOOD00173)
Cherry tomato (FooDB: FOOD00172)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Pepper (C. frutescens) (FooDB: FOOD00428)
Pepper (C. pubescens) (FooDB: FOOD00849)
Orange bell pepper (FooDB: FOOD00879)

Root vegetable

Cabbage

Leaf vegetable

Lettuce (FooDB: FOOD00095)
Swiss chard (FooDB: FOOD00237)
Garden cress (FooDB: FOOD00099)
Endive (FooDB: FOOD00048)
Spinach (FooDB: FOOD00178)
Common beet (FooDB: FOOD00025)
Garland chrysanthemum (FooDB: FOOD00333)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
New Zealand spinach (FooDB: FOOD00415)
Swamp cabbage (FooDB: FOOD00091)
Rocket salad (ssp.) (FooDB: FOOD00077)
Yautia (FooDB: FOOD00510)
Romaine lettuce (FooDB: FOOD00888)
Rocket salad (FooDB: FOOD00244)
Chicory leaves (FooDB: FOOD00250)
Corn salad (FooDB: FOOD00340)
Malabar spinach (FooDB: FOOD00404)
Ostrich fern (FooDB: FOOD00556)
Green vegetables (FooDB: FOOD00872)

Mushroom

Tuber

Onion-family vegetable

Leek (FooDB: FOOD00007)
Allium (FooDB: FOOD00005)
Wild leek (FooDB: FOOD00396)
Shallot (FooDB: FOOD00243)
Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Other vegetable

Okra (FooDB: FOOD00420)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Tree fern (FooDB: FOOD00797)
Chinese water chestnut (FooDB: FOOD00332)
Nopal (FooDB: FOOD00416)
Carob (FooDB: FOOD00321)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Giant butterbur (FooDB: FOOD00314)
Sesbania flower (FooDB: FOOD00469)

Stalk vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Cereal and cereal product

Other bread

Other bread (FooDB: FOOD00269)

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Cereals and cereal products (FooDB: FOOD00858)

Fruit

Tropical fruit

Berry

Bilberry (FooDB: FOOD00193)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Elderberry (FooDB: FOOD00358)
Gooseberry (FooDB: FOOD00157)
Grape (FooDB: FOOD00369)
Lingonberry (FooDB: FOOD00194)
Loganberry (FooDB: FOOD00400)
Strawberry (FooDB: FOOD00083)
Boysenberry (FooDB: FOOD00542)
American cranberry (FooDB: FOOD00192)
Common grape (FooDB: FOOD00204)
Strawberry guava (FooDB: FOOD00482)
Black mulberry (FooDB: FOOD00117)
Red raspberry (FooDB: FOOD00162)
Muscadine grape (FooDB: FOOD00203)
Salmonberry (FooDB: FOOD00456)
Alaska blueberry (FooDB: FOOD00380)
Sea-buckthornberry (FooDB: FOOD00087)
Black elderberry (FooDB: FOOD00166)
Black crowberry (FooDB: FOOD00075)
Black huckleberry (FooDB: FOOD00084)
Mulberry (FooDB: FOOD00116)
Black chokeberry (FooDB: FOOD00136)
Cloudberry (FooDB: FOOD00161)
Black raspberry (FooDB: FOOD00163)
Rowanberry (FooDB: FOOD00176)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Ohelo berry (FooDB: FOOD00419)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)

Drupe

Prunus (Cherry, Plum) (FooDB: FOOD00143)
Nectarine (FooDB: FOOD00229)
Peach (FooDB: FOOD00149)
European plum (FooDB: FOOD00147)
Sour cherry (FooDB: FOOD00146)
Sweet cherry (FooDB: FOOD00145)
Common chokecherry (FooDB: FOOD00562)
Peach (var.) (FooDB: FOOD00230)
Apricot (FooDB: FOOD00144)

Pome

Other fruit

Date (FooDB: FOOD00135)
Fig (FooDB: FOOD00081)
Jujube (FooDB: FOOD00388)

Citrus

Grapefruit (FooDB: FOOD00256)
Lemon (FooDB: FOOD00054)
Lime (FooDB: FOOD00053)
Sweet orange (FooDB: FOOD00057)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Persian lime (FooDB: FOOD00543)
Pummelo (FooDB: FOOD00055)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Citrus (FooDB: FOOD00859)

Fruits (FooDB: FOOD00871)

Pulse

Bean

Lentil

Lentils (FooDB: FOOD00098)

Pea

Other pulse

White lupine (FooDB: FOOD00403)
Lupine (FooDB: FOOD00104)

Pulses (FooDB: FOOD00867)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Other soy product (FooDB: FOOD00271)

Nut

Brazil nut (FooDB: FOOD00024)
Cashew nut (FooDB: FOOD00011)
Chestnut (FooDB: FOOD00045)
Hazelnut (FooDB: FOOD00376)
Peanut (FooDB: FOOD00016)
Pecan nut (FooDB: FOOD00044)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Walnut (FooDB: FOOD00608)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hickory nut (FooDB: FOOD00377)
Macadamia nut (FooDB: FOOD00525)
Mixed nuts (FooDB: FOOD00771)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Japanese chestnut (FooDB: FOOD00385)
Common hazelnut (FooDB: FOOD00062)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Nuts (FooDB: FOOD00869)
Almond (FooDB: FOOD00148)

Abalone (FooDB: FOOD00279)
Conch (FooDB: FOOD00611)

Herbs and Spices (FooDB: FOOD00866)

Gourd

Chayote (FooDB: FOOD00325)
Cucumber (FooDB: FOOD00065)
Muskmelon (FooDB: FOOD00064)
Cucurbita (FooDB: FOOD00066)
Watermelon (FooDB: FOOD00052)
Bitter gourd (FooDB: FOOD00115)
Calabash (FooDB: FOOD00318)
Towel gourd (FooDB: FOOD00492)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Wax gourd (FooDB: FOOD00499)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)

Tea

Herbal tea

Greenthread tea (FooDB: FOOD00820)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0031094)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0031094)

Cellular process

Cell signaling (HMDB: HMDB0031094)

Multicellular process

Inflammatory response (HMDB: HMDB0031094)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0031094)

Role

Biological role

Inflammatory (HMDB: HMDB0031094)

Industrial application

Pharmaceutical industry

Pharmaceutical (HMDB: HMDB0031094)

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0031094)

Food and nutrition

Food additive

Flavoring agent

Flavoring agent (HMDB: HMDB0031094)

Physical Properties

State

Liquid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	-75 °C	Not Available
Boiling Point	189.00 to 190.00 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	0.13 mg/mL at 37 °C	Not Available
LogP	4.054 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.32 g/L	ALOGPS
logP	2.71	ALOGPS
logP	2.92	ChemAxon
logS	-3	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	14	ChemAxon
Refractivity	75.65 m³·mol⁻¹	ChemAxon
Polarizability	32.97 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]+	172.06	31661259
DarkChem	[M-H]-	170.403	31661259
DeepCCS	[M+H]+	177.357	30932474
DeepCCS	[M-H]-	174.999	30932474
DeepCCS	[M-2H]-	207.886	30932474
DeepCCS	[M+Na]+	183.451	30932474
AllCCS	[M+H]+	178.0	32859911
AllCCS	[M+H-H2O]+	175.4	32859911
AllCCS	[M+NH4]+	180.5	32859911
AllCCS	[M+Na]+	181.2	32859911
AllCCS	[M-H]-	171.3	32859911
AllCCS	[M+Na-2H]-	172.2	32859911
AllCCS	[M+HCOO]-	173.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Glycerol tributanoate	CCCC(=O)OCC(COC(=O)CCC)OC(=O)CCC	2707.6	Standard polar	33892256
Glycerol tributanoate	CCCC(=O)OCC(COC(=O)CCC)OC(=O)CCC	1746.6	Standard non polar	33892256
Glycerol tributanoate	CCCC(=O)OCC(COC(=O)CCC)OC(=O)CCC	1931.7	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 tributanoate EI-B (Non-derivatized)	splash10-00di-9100000000-a0f9426f5cd5d1ad3c83	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Glycerol tributanoate EI-B (Non-derivatized)	splash10-00di-9110000000-053a735053ae0621fe88	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Glycerol tributanoate EI-B (Non-derivatized)	splash10-00di-9100000000-a0f9426f5cd5d1ad3c83	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Glycerol tributanoate EI-B (Non-derivatized)	splash10-00di-9110000000-053a735053ae0621fe88	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycerol tributanoate 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 tributanoate 10V, Positive-QTOF	splash10-00di-0009000000-c4d130796e01a45caada	2017-10-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol tributanoate 20V, Positive-QTOF	splash10-00di-0009000000-c4d130796e01a45caada	2017-10-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol tributanoate 40V, Positive-QTOF	splash10-0gb9-0097000000-b93aef222c9f718aa3b2	2017-10-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol tributanoate 10V, Positive-QTOF	splash10-0a4i-0009000000-38db4a07206d84284415	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol tributanoate 20V, Positive-QTOF	splash10-0a4i-0009000000-38db4a07206d84284415	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol tributanoate 40V, Positive-QTOF	splash10-0ai2-9099000000-12c3d7bdd61a16d085a5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol tributanoate 10V, Positive-QTOF	splash10-0udi-0459000000-babf77e8c5a51a5e69dd	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol tributanoate 20V, Positive-QTOF	splash10-0v00-2953000000-f878b874e5b39892ae4d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol tributanoate 40V, Positive-QTOF	splash10-00ds-8900000000-a1b857778d6727f6a47b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol tributanoate 10V, Positive-QTOF	splash10-00di-0009000000-1e1f8e781385aeed294d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol tributanoate 20V, Positive-QTOF	splash10-00di-0009000000-1e1f8e781385aeed294d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol tributanoate 40V, Positive-QTOF	splash10-0gb9-1097000000-9e038df610fe764fc17e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol tributanoate 10V, Negative-QTOF	splash10-0gw0-9756000000-9862c21f5688e05dd3b0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol tributanoate 20V, Negative-QTOF	splash10-000i-9800000000-48475bab8381d831aee3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol tributanoate 40V, Negative-QTOF	splash10-000i-6900000000-acef2739fe3f4e2cd066	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol tributanoate 10V, Positive-QTOF	splash10-004i-0009000000-ab75fe3f6e5f939e6f27	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol tributanoate 20V, Positive-QTOF	splash10-004i-0009000000-ab75fe3f6e5f939e6f27	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol tributanoate 40V, Positive-QTOF	splash10-004i-0009000000-ab75fe3f6e5f939e6f27	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

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

DB12709

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB003099

KNApSAcK ID

Not Available

Chemspider ID

13849665

KEGG Compound ID

C13870

BioCyc ID

CPD-13014

BiGG ID

Not Available

Wikipedia Link

Butyrin

METLIN ID

Not Available

PubChem Compound

6050

PDB ID

Not Available

ChEBI ID

35020

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1595801

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Kobayashi R, Hirano N, Kanaya S, Haruki M: Enhancement of the enzymatic activity of Escherichia coli acetyl esterase by a double mutation obtained by random mutagenesis. Biosci Biotechnol Biochem. 2012;76(11):2082-8. Epub 2012 Nov 7. [PubMed:23132590 ]
Lookene A, Bengtsson-Olivecrona G: Chymotryptic cleavage of lipoprotein lipase. Identification of cleavage sites and functional studies of the truncated molecule. Eur J Biochem. 1993 Apr 1;213(1):185-94. [PubMed:8477692 ]
Biver S, Vandenbol M: Characterization of three new carboxylic ester hydrolases isolated by functional screening of a forest soil metagenomic library. J Ind Microbiol Biotechnol. 2013 Feb;40(2):191-200. doi: 10.1007/s10295-012-1217-7. Epub 2012 Nov 18. [PubMed:23160923 ]
Feng X, Patterson DA, Balaban M, Emanuelsson EA: Enabling the utilization of wool as an enzyme support: enhancing the activity and stability of lipase immobilized onto woolen cloth. Colloids Surf B Biointerfaces. 2013 Feb 1;102:526-33. doi: 10.1016/j.colsurfb.2012.08.037. Epub 2012 Sep 4. [PubMed:23174670 ]
Lesot P, Serhan Z, Aroulanda C, Billault I: Analytical contribution of NAD 2D-NMR spectroscopy in polypeptide mesophases to the investigation of triglycerides. Magn Reson Chem. 2012 Dec;50 Suppl 1:S2-11. doi: 10.1002/mrc.3855. [PubMed:23280656 ]
Heidor R, Ortega JF, de Conti A, Ong TP, Moreno FS: Anticarcinogenic actions of tributyrin, a butyric acid prodrug. Curr Drug Targets. 2012 Dec;13(14):1720-9. [PubMed:23140283 ]
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 tributanoate (HMDB0031094)

MOL for HMDB0031094 (Glycerol tributanoate)

3D MOL for HMDB0031094 (Glycerol tributanoate)

3D SDF for HMDB0031094 (Glycerol tributanoate)

3D-SDF for HMDB0031094 (Glycerol tributanoate)

PDB for HMDB0031094 (Glycerol tributanoate)

3D PDB for HMDB0031094 (Glycerol tributanoate)

SMILES for HMDB0031094 (Glycerol tributanoate)

INCHI for HMDB0031094 (Glycerol tributanoate)

Structure for HMDB0031094 (Glycerol tributanoate)

3D Structure for HMDB0031094 (Glycerol tributanoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra