Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (2) Show 2 proteins XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 21:38:38 UTC

Update Date

2022-11-23 22:29:20 UTC

HMDB ID

HMDB0259168

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Tributyrylglycerol

Description

Tributyrylglycerol, also known as glyceryl tributyrate or tributyrin, belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. Based on a literature review a small amount of articles have been published on Tributyrylglycerol. This compound has been identified in human blood as reported by (PMID: 31557052 ). Tributyrylglycerol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Tributyrylglycerol is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0259168
     RDKit          3D
tributyrylglycerol
 47 46  0  0  0  0  0  0  0  0999 V2000
   -4.2320    1.7277    0.7978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0451    0.6298   -0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3405   -0.5913    0.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9855   -0.3800    0.7839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7734    0.4806    1.6199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7778   -1.1862    0.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3820   -2.0538   -0.6520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3309   -2.0378    1.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2797   -1.4095    2.4857 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1878   -0.2745   -0.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6468    0.5006   -1.2493 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1121   -0.9654   -1.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9656   -0.8222   -2.5733 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2337   -1.8387   -0.9765 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0303   -2.3072   -2.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1364   -3.1933   -1.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8994    0.6898    0.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7367    0.3092    1.3024 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7248    2.1786    0.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6251    2.8594    1.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4151    4.3537    1.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8746    2.5108    0.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3004    2.2418    1.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7859    1.3855    1.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0812    0.2951   -0.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5962    0.9711   -1.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9562   -0.9806    1.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4297   -1.3754   -0.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6215   -1.5523   -1.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2720   -2.4908    1.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2000   -2.9216    1.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1034   -1.6132    3.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014    1.2200   -0.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9962   -1.3530   -0.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8901   -2.7951   -0.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4330   -2.9387   -2.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5492   -1.4577   -2.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4536   -2.8243   -0.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0135   -3.2618   -2.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7650   -4.2314   -1.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2937    2.4990    0.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0287    2.5819   -0.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4225    2.4606    2.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7023    2.6813    1.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2869    4.7074    0.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3327    4.8742    1.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5094    4.6980    1.8974 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
  6  8  1  0
  8  9  1  0
  6 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 10 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
  8 30  1  0
  8 31  1  0
  9 32  1  0
 11 33  1  0
 14 34  1  0
 14 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  0
 16 39  1  0
 16 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


  Mrv1652309112123382D          

 21 20  0  0  0  0            999 V2000
   -0.8250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7145    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
    0.4125    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  9 20  1  0  0  0  0
  6 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259168

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC(=O)C(O)(CO)C(O)(C(=O)CCC)C(=O)CCC

> <INCHI_IDENTIFIER>
InChI=1S/C15H26O6/c1-4-7-11(17)14(20,10-16)15(21,12(18)8-5-2)13(19)9-6-3/h16,20-21H,4-10H2,1-3H3

> <INCHI_KEY>
FKOHPWXMJNLOTD-UHFFFAOYSA-N

> <FORMULA>
C15H26O6

> <MOLECULAR_WEIGHT>
302.367

> <EXACT_MASS>
302.172938557

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
32.15540011616571

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-butanoyl-5,6-dihydroxy-6-(hydroxymethyl)decane-4,7-dione

> <ALOGPS_LOGP>
0.84

> <JCHEM_LOGP>
1.839565809666666

> <ALOGPS_LOGS>
-1.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.737746115186939

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.078052453855014

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1959956868796953

> <JCHEM_POLAR_SURFACE_AREA>
111.9

> <JCHEM_REFRACTIVITY>
77.0069

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.77e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-butanoyl-5,6-dihydroxy-6-(hydroxymethyl)decane-4,7-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259168
     RDKit          3D
tributyrylglycerol
 47 46  0  0  0  0  0  0  0  0999 V2000
   -4.2320    1.7277    0.7978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0451    0.6298   -0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3405   -0.5913    0.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9855   -0.3800    0.7839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7734    0.4806    1.6199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7778   -1.1862    0.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3820   -2.0538   -0.6520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3309   -2.0378    1.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2797   -1.4095    2.4857 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1878   -0.2745   -0.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6468    0.5006   -1.2493 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1121   -0.9654   -1.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9656   -0.8222   -2.5733 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2337   -1.8387   -0.9765 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0303   -2.3072   -2.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1364   -3.1933   -1.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8994    0.6898    0.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7367    0.3092    1.3024 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7248    2.1786    0.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6251    2.8594    1.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4151    4.3537    1.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8746    2.5108    0.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3004    2.2418    1.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7859    1.3855    1.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0812    0.2951   -0.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5962    0.9711   -1.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9562   -0.9806    1.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4297   -1.3754   -0.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6215   -1.5523   -1.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2720   -2.4908    1.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2000   -2.9216    1.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1034   -1.6132    3.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014    1.2200   -0.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9962   -1.3530   -0.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8901   -2.7951   -0.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4330   -2.9387   -2.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5492   -1.4577   -2.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4536   -2.8243   -0.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0135   -3.2618   -2.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7650   -4.2314   -1.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2937    2.4990    0.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0287    2.5819   -0.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4225    2.4606    2.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7023    2.6813    1.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2869    4.7074    0.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3327    4.8742    1.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5094    4.6980    1.8974 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
  6  8  1  0
  8  9  1  0
  6 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 10 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
  8 30  1  0
  8 31  1  0
  9 32  1  0
 11 33  1  0
 14 34  1  0
 14 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  0
 16 39  1  0
 16 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                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -1.540  -2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.770   1.334   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       3.080   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.080  -1.540   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.746  -2.310   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.620   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.160   0.000   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.930  -1.334   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       6.930   1.334   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.470   1.334   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.240   2.667   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.620  -1.540   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.954  -2.310   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       3.286  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.286  -3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.953  -4.620   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.620   1.540   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       3.080   1.540   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    9   21                                             
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    6   10   15   20                                             
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15    9   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20    9                                                            
CONECT   21    6                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   40    0
END

COMPND    HMDB0259168
HETATM    1  C1  UNL     1      -4.232   1.728   0.798  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.045   0.630  -0.188  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.340  -0.591   0.293  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.985  -0.380   0.784  1.00  0.00           C  
HETATM    5  O1  UNL     1      -1.773   0.481   1.620  1.00  0.00           O  
HETATM    6  C5  UNL     1      -0.778  -1.186   0.306  1.00  0.00           C  
HETATM    7  O2  UNL     1      -1.382  -2.054  -0.652  1.00  0.00           O  
HETATM    8  C6  UNL     1      -0.331  -2.038   1.419  1.00  0.00           C  
HETATM    9  O3  UNL     1       0.280  -1.409   2.486  1.00  0.00           O  
HETATM   10  C7  UNL     1       0.188  -0.275  -0.366  1.00  0.00           C  
HETATM   11  O4  UNL     1      -0.647   0.501  -1.249  1.00  0.00           O  
HETATM   12  C8  UNL     1       1.112  -0.965  -1.341  1.00  0.00           C  
HETATM   13  O5  UNL     1       0.966  -0.822  -2.573  1.00  0.00           O  
HETATM   14  C9  UNL     1       2.234  -1.839  -0.976  1.00  0.00           C  
HETATM   15  C10 UNL     1       3.030  -2.307  -2.208  1.00  0.00           C  
HETATM   16  C11 UNL     1       4.136  -3.193  -1.617  1.00  0.00           C  
HETATM   17  C12 UNL     1       0.899   0.690   0.462  1.00  0.00           C  
HETATM   18  O6  UNL     1       1.737   0.309   1.302  1.00  0.00           O  
HETATM   19  C13 UNL     1       0.725   2.179   0.408  1.00  0.00           C  
HETATM   20  C14 UNL     1       1.625   2.859   1.428  1.00  0.00           C  
HETATM   21  C15 UNL     1       1.415   4.354   1.340  1.00  0.00           C  
HETATM   22  H1  UNL     1      -4.875   2.511   0.326  1.00  0.00           H  
HETATM   23  H2  UNL     1      -3.300   2.242   1.094  1.00  0.00           H  
HETATM   24  H3  UNL     1      -4.786   1.386   1.688  1.00  0.00           H  
HETATM   25  H4  UNL     1      -5.081   0.295  -0.493  1.00  0.00           H  
HETATM   26  H5  UNL     1      -3.596   0.971  -1.159  1.00  0.00           H  
HETATM   27  H6  UNL     1      -3.956  -0.981   1.165  1.00  0.00           H  
HETATM   28  H7  UNL     1      -3.430  -1.375  -0.485  1.00  0.00           H  
HETATM   29  H8  UNL     1      -1.622  -1.552  -1.463  1.00  0.00           H  
HETATM   30  H9  UNL     1      -1.272  -2.491   1.897  1.00  0.00           H  
HETATM   31  H10 UNL     1       0.200  -2.922   1.059  1.00  0.00           H  
HETATM   32  H11 UNL     1      -0.103  -1.613   3.375  1.00  0.00           H  
HETATM   33  H12 UNL     1      -1.101   1.220  -0.764  1.00  0.00           H  
HETATM   34  H13 UNL     1       2.996  -1.353  -0.342  1.00  0.00           H  
HETATM   35  H14 UNL     1       1.890  -2.795  -0.530  1.00  0.00           H  
HETATM   36  H15 UNL     1       2.433  -2.939  -2.860  1.00  0.00           H  
HETATM   37  H16 UNL     1       3.549  -1.458  -2.676  1.00  0.00           H  
HETATM   38  H17 UNL     1       4.454  -2.824  -0.613  1.00  0.00           H  
HETATM   39  H18 UNL     1       5.013  -3.262  -2.288  1.00  0.00           H  
HETATM   40  H19 UNL     1       3.765  -4.231  -1.461  1.00  0.00           H  
HETATM   41  H20 UNL     1      -0.294   2.499   0.588  1.00  0.00           H  
HETATM   42  H21 UNL     1       1.029   2.582  -0.590  1.00  0.00           H  
HETATM   43  H22 UNL     1       1.423   2.461   2.427  1.00  0.00           H  
HETATM   44  H23 UNL     1       2.702   2.681   1.121  1.00  0.00           H  
HETATM   45  H24 UNL     1       1.287   4.707   0.301  1.00  0.00           H  
HETATM   46  H25 UNL     1       2.333   4.874   1.718  1.00  0.00           H  
HETATM   47  H26 UNL     1       0.509   4.698   1.897  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    8   10
CONECT    7   29
CONECT    8    9   30   31
CONECT    9   32
CONECT   10   11   12   17
CONECT   11   33
CONECT   12   13   13   14
CONECT   14   15   34   35
CONECT   15   16   36   37
CONECT   16   38   39   40
CONECT   17   18   18   19
CONECT   19   20   41   42
CONECT   20   21   43   44
CONECT   21   45   46   47
END

HMDB0259168
     RDKit          3D
tributyrylglycerol
 47 46  0  0  0  0  0  0  0  0999 V2000
   -4.2320    1.7277    0.7978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0451    0.6298   -0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3405   -0.5913    0.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9855   -0.3800    0.7839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7734    0.4806    1.6199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7778   -1.1862    0.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3820   -2.0538   -0.6520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3309   -2.0378    1.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2797   -1.4095    2.4857 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1878   -0.2745   -0.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6468    0.5006   -1.2493 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1121   -0.9654   -1.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9656   -0.8222   -2.5733 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2337   -1.8387   -0.9765 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0303   -2.3072   -2.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1364   -3.1933   -1.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8994    0.6898    0.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7367    0.3092    1.3024 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7248    2.1786    0.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6251    2.8594    1.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4151    4.3537    1.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8746    2.5108    0.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3004    2.2418    1.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7859    1.3855    1.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0812    0.2951   -0.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5962    0.9711   -1.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9562   -0.9806    1.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4297   -1.3754   -0.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6215   -1.5523   -1.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2720   -2.4908    1.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2000   -2.9216    1.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1034   -1.6132    3.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014    1.2200   -0.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9962   -1.3530   -0.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8901   -2.7951   -0.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4330   -2.9387   -2.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5492   -1.4577   -2.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4536   -2.8243   -0.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0135   -3.2618   -2.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7650   -4.2314   -1.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2937    2.4990    0.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0287    2.5819   -0.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4225    2.4606    2.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7023    2.6813    1.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2869    4.7074    0.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3327    4.8742    1.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5094    4.6980    1.8974 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
  6  8  1  0
  8  9  1  0
  6 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 10 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
  8 30  1  0
  8 31  1  0
  9 32  1  0
 11 33  1  0
 14 34  1  0
 14 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  0
 16 39  1  0
 16 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 NMR Assignments View Stereo Labels

Synonyms

Value	Source
Glyceryl tributyrate	HMDB
Tributyrin	HMDB

Chemical Formula

C₁₅H₂₆O₆

Average Molecular Weight

302.367

Monoisotopic Molecular Weight

302.172938557

IUPAC Name

5-butanoyl-5,6-dihydroxy-6-(hydroxymethyl)decane-4,7-dione

Traditional Name

5-butanoyl-5,6-dihydroxy-6-(hydroxymethyl)decane-4,7-dione

CAS Registry Number

Not Available

SMILES

CCCC(=O)C(O)(CO)C(O)(C(=O)CCC)C(=O)CCC

InChI Identifier

InChI=1S/C15H26O6/c1-4-7-11(17)14(20,10-16)15(21,12(18)8-5-2)13(19)9-6-3/h16,20-21H,4-10H2,1-3H3

InChI Key

FKOHPWXMJNLOTD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Fatty alcohols

Alternative Parents

Substituents

Fatty alcohol
Acyloin
Beta-hydroxy ketone
Monosaccharide
Alpha-hydroxy ketone
Tertiary alcohol
Ketone
1,2-diol
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Alcohol
Organooxygen compound
Primary alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

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	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.84	ALOGPS
logP	1.84	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	10.08	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	111.9 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	77.01 m³·mol⁻¹	ChemAxon
Polarizability	32.16 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
DeepCCS	[M+H]+	165.882	30932474
DeepCCS	[M-H]-	163.524	30932474
DeepCCS	[M-2H]-	196.41	30932474
DeepCCS	[M+Na]+	171.976	30932474

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.	4.24 minutes	32390414
Predicted by Siyang on May 30, 2022	12.7418 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.25 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2219.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	257.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	157.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	168.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	147.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	605.9 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	589.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	71.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1058.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	439.8 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	1426.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	280.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	387.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	255.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	158.5 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	9.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
tributyrylglycerol	CCCC(=O)C(O)(CO)C(O)(C(=O)CCC)C(=O)CCC	2998.0	Standard polar	33892256
tributyrylglycerol	CCCC(=O)C(O)(CO)C(O)(C(=O)CCC)C(=O)CCC	1925.9	Standard non polar	33892256
tributyrylglycerol	CCCC(=O)C(O)(CO)C(O)(C(=O)CCC)C(=O)CCC	2044.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
tributyrylglycerol,4TMS,isomer #1	CCC=C(O[Si](C)(C)C)C(CO[Si](C)(C)C)(O[Si](C)(C)C)C(O[Si](C)(C)C)(C(=O)CCC)C(=O)CCC	2326.7	Semi standard non polar	33892256
tributyrylglycerol,4TMS,isomer #1	CCC=C(O[Si](C)(C)C)C(CO[Si](C)(C)C)(O[Si](C)(C)C)C(O[Si](C)(C)C)(C(=O)CCC)C(=O)CCC	2200.7	Standard non polar	33892256
tributyrylglycerol,4TMS,isomer #1	CCC=C(O[Si](C)(C)C)C(CO[Si](C)(C)C)(O[Si](C)(C)C)C(O[Si](C)(C)C)(C(=O)CCC)C(=O)CCC	2281.1	Standard polar	33892256
tributyrylglycerol,4TMS,isomer #10	CCC=C(O[Si](C)(C)C)C(O)(CO[Si](C)(C)C)C(O)(C(=CCC)O[Si](C)(C)C)C(=CCC)O[Si](C)(C)C	2301.6	Semi standard non polar	33892256
tributyrylglycerol,4TMS,isomer #10	CCC=C(O[Si](C)(C)C)C(O)(CO[Si](C)(C)C)C(O)(C(=CCC)O[Si](C)(C)C)C(=CCC)O[Si](C)(C)C	2205.1	Standard non polar	33892256
tributyrylglycerol,4TMS,isomer #10	CCC=C(O[Si](C)(C)C)C(O)(CO[Si](C)(C)C)C(O)(C(=CCC)O[Si](C)(C)C)C(=CCC)O[Si](C)(C)C	2710.1	Standard polar	33892256
tributyrylglycerol,4TMS,isomer #11	CCC=C(O[Si](C)(C)C)C(O)(CO)C(O[Si](C)(C)C)(C(=CCC)O[Si](C)(C)C)C(=CCC)O[Si](C)(C)C	2322.9	Semi standard non polar	33892256
tributyrylglycerol,4TMS,isomer #11	CCC=C(O[Si](C)(C)C)C(O)(CO)C(O[Si](C)(C)C)(C(=CCC)O[Si](C)(C)C)C(=CCC)O[Si](C)(C)C	2186.9	Standard non polar	33892256
tributyrylglycerol,4TMS,isomer #11	CCC=C(O[Si](C)(C)C)C(O)(CO)C(O[Si](C)(C)C)(C(=CCC)O[Si](C)(C)C)C(=CCC)O[Si](C)(C)C	2617.9	Standard polar	33892256
tributyrylglycerol,4TMS,isomer #2	CCC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)(C(=O)CCC)C(CO[Si](C)(C)C)(O[Si](C)(C)C)C(=O)CCC	2335.6	Semi standard non polar	33892256
tributyrylglycerol,4TMS,isomer #2	CCC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)(C(=O)CCC)C(CO[Si](C)(C)C)(O[Si](C)(C)C)C(=O)CCC	2206.1	Standard non polar	33892256
tributyrylglycerol,4TMS,isomer #2	CCC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)(C(=O)CCC)C(CO[Si](C)(C)C)(O[Si](C)(C)C)C(=O)CCC	2285.7	Standard polar	33892256
tributyrylglycerol,4TMS,isomer #3	CCC=C(O[Si](C)(C)C)C(CO[Si](C)(C)C)(O[Si](C)(C)C)C(O)(C(=O)CCC)C(=CCC)O[Si](C)(C)C	2302.8	Semi standard non polar	33892256
tributyrylglycerol,4TMS,isomer #3	CCC=C(O[Si](C)(C)C)C(CO[Si](C)(C)C)(O[Si](C)(C)C)C(O)(C(=O)CCC)C(=CCC)O[Si](C)(C)C	2183.7	Standard non polar	33892256
tributyrylglycerol,4TMS,isomer #3	CCC=C(O[Si](C)(C)C)C(CO[Si](C)(C)C)(O[Si](C)(C)C)C(O)(C(=O)CCC)C(=CCC)O[Si](C)(C)C	2516.8	Standard polar	33892256
tributyrylglycerol,4TMS,isomer #4	CCC=C(O[Si](C)(C)C)C(O)(C(=CCC)O[Si](C)(C)C)C(CO[Si](C)(C)C)(O[Si](C)(C)C)C(=O)CCC	2321.7	Semi standard non polar	33892256
tributyrylglycerol,4TMS,isomer #4	CCC=C(O[Si](C)(C)C)C(O)(C(=CCC)O[Si](C)(C)C)C(CO[Si](C)(C)C)(O[Si](C)(C)C)C(=O)CCC	2228.1	Standard non polar	33892256
tributyrylglycerol,4TMS,isomer #4	CCC=C(O[Si](C)(C)C)C(O)(C(=CCC)O[Si](C)(C)C)C(CO[Si](C)(C)C)(O[Si](C)(C)C)C(=O)CCC	2542.0	Standard polar	33892256
tributyrylglycerol,4TMS,isomer #5	CCC=C(O[Si](C)(C)C)C(CO)(O[Si](C)(C)C)C(O[Si](C)(C)C)(C(=O)CCC)C(=CCC)O[Si](C)(C)C	2325.8	Semi standard non polar	33892256
tributyrylglycerol,4TMS,isomer #5	CCC=C(O[Si](C)(C)C)C(CO)(O[Si](C)(C)C)C(O[Si](C)(C)C)(C(=O)CCC)C(=CCC)O[Si](C)(C)C	2185.5	Standard non polar	33892256
tributyrylglycerol,4TMS,isomer #5	CCC=C(O[Si](C)(C)C)C(CO)(O[Si](C)(C)C)C(O[Si](C)(C)C)(C(=O)CCC)C(=CCC)O[Si](C)(C)C	2411.7	Standard polar	33892256
tributyrylglycerol,4TMS,isomer #6	CCC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)(C(=CCC)O[Si](C)(C)C)C(CO)(O[Si](C)(C)C)C(=O)CCC	2343.5	Semi standard non polar	33892256
tributyrylglycerol,4TMS,isomer #6	CCC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)(C(=CCC)O[Si](C)(C)C)C(CO)(O[Si](C)(C)C)C(=O)CCC	2214.8	Standard non polar	33892256
tributyrylglycerol,4TMS,isomer #6	CCC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)(C(=CCC)O[Si](C)(C)C)C(CO)(O[Si](C)(C)C)C(=O)CCC	2420.0	Standard polar	33892256
tributyrylglycerol,4TMS,isomer #7	CCC=C(O[Si](C)(C)C)C(CO)(O[Si](C)(C)C)C(O)(C(=CCC)O[Si](C)(C)C)C(=CCC)O[Si](C)(C)C	2331.9	Semi standard non polar	33892256
tributyrylglycerol,4TMS,isomer #7	CCC=C(O[Si](C)(C)C)C(CO)(O[Si](C)(C)C)C(O)(C(=CCC)O[Si](C)(C)C)C(=CCC)O[Si](C)(C)C	2204.1	Standard non polar	33892256
tributyrylglycerol,4TMS,isomer #7	CCC=C(O[Si](C)(C)C)C(CO)(O[Si](C)(C)C)C(O)(C(=CCC)O[Si](C)(C)C)C(=CCC)O[Si](C)(C)C	2676.4	Standard polar	33892256
tributyrylglycerol,4TMS,isomer #8	CCC=C(O[Si](C)(C)C)C(O)(CO[Si](C)(C)C)C(O[Si](C)(C)C)(C(=O)CCC)C(=CCC)O[Si](C)(C)C	2298.8	Semi standard non polar	33892256
tributyrylglycerol,4TMS,isomer #8	CCC=C(O[Si](C)(C)C)C(O)(CO[Si](C)(C)C)C(O[Si](C)(C)C)(C(=O)CCC)C(=CCC)O[Si](C)(C)C	2188.8	Standard non polar	33892256
tributyrylglycerol,4TMS,isomer #8	CCC=C(O[Si](C)(C)C)C(O)(CO[Si](C)(C)C)C(O[Si](C)(C)C)(C(=O)CCC)C(=CCC)O[Si](C)(C)C	2463.3	Standard polar	33892256
tributyrylglycerol,4TMS,isomer #9	CCC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)(C(=CCC)O[Si](C)(C)C)C(O)(CO[Si](C)(C)C)C(=O)CCC	2308.4	Semi standard non polar	33892256
tributyrylglycerol,4TMS,isomer #9	CCC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)(C(=CCC)O[Si](C)(C)C)C(O)(CO[Si](C)(C)C)C(=O)CCC	2189.1	Standard non polar	33892256
tributyrylglycerol,4TMS,isomer #9	CCC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)(C(=CCC)O[Si](C)(C)C)C(O)(CO[Si](C)(C)C)C(=O)CCC	2442.4	Standard polar	33892256
tributyrylglycerol,5TMS,isomer #1	CCC=C(O[Si](C)(C)C)C(CO[Si](C)(C)C)(O[Si](C)(C)C)C(O[Si](C)(C)C)(C(=O)CCC)C(=CCC)O[Si](C)(C)C	2390.3	Semi standard non polar	33892256
tributyrylglycerol,5TMS,isomer #1	CCC=C(O[Si](C)(C)C)C(CO[Si](C)(C)C)(O[Si](C)(C)C)C(O[Si](C)(C)C)(C(=O)CCC)C(=CCC)O[Si](C)(C)C	2257.8	Standard non polar	33892256
tributyrylglycerol,5TMS,isomer #1	CCC=C(O[Si](C)(C)C)C(CO[Si](C)(C)C)(O[Si](C)(C)C)C(O[Si](C)(C)C)(C(=O)CCC)C(=CCC)O[Si](C)(C)C	2310.5	Standard polar	33892256
tributyrylglycerol,5TMS,isomer #2	CCC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)(C(=CCC)O[Si](C)(C)C)C(CO[Si](C)(C)C)(O[Si](C)(C)C)C(=O)CCC	2410.8	Semi standard non polar	33892256
tributyrylglycerol,5TMS,isomer #2	CCC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)(C(=CCC)O[Si](C)(C)C)C(CO[Si](C)(C)C)(O[Si](C)(C)C)C(=O)CCC	2287.3	Standard non polar	33892256
tributyrylglycerol,5TMS,isomer #2	CCC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)(C(=CCC)O[Si](C)(C)C)C(CO[Si](C)(C)C)(O[Si](C)(C)C)C(=O)CCC	2320.3	Standard polar	33892256
tributyrylglycerol,5TMS,isomer #3	CCC=C(O[Si](C)(C)C)C(CO[Si](C)(C)C)(O[Si](C)(C)C)C(O)(C(=CCC)O[Si](C)(C)C)C(=CCC)O[Si](C)(C)C	2377.6	Semi standard non polar	33892256
tributyrylglycerol,5TMS,isomer #3	CCC=C(O[Si](C)(C)C)C(CO[Si](C)(C)C)(O[Si](C)(C)C)C(O)(C(=CCC)O[Si](C)(C)C)C(=CCC)O[Si](C)(C)C	2274.1	Standard non polar	33892256
tributyrylglycerol,5TMS,isomer #3	CCC=C(O[Si](C)(C)C)C(CO[Si](C)(C)C)(O[Si](C)(C)C)C(O)(C(=CCC)O[Si](C)(C)C)C(=CCC)O[Si](C)(C)C	2542.5	Standard polar	33892256
tributyrylglycerol,5TMS,isomer #4	CCC=C(O[Si](C)(C)C)C(CO)(O[Si](C)(C)C)C(O[Si](C)(C)C)(C(=CCC)O[Si](C)(C)C)C(=CCC)O[Si](C)(C)C	2395.2	Semi standard non polar	33892256
tributyrylglycerol,5TMS,isomer #4	CCC=C(O[Si](C)(C)C)C(CO)(O[Si](C)(C)C)C(O[Si](C)(C)C)(C(=CCC)O[Si](C)(C)C)C(=CCC)O[Si](C)(C)C	2263.5	Standard non polar	33892256
tributyrylglycerol,5TMS,isomer #4	CCC=C(O[Si](C)(C)C)C(CO)(O[Si](C)(C)C)C(O[Si](C)(C)C)(C(=CCC)O[Si](C)(C)C)C(=CCC)O[Si](C)(C)C	2427.8	Standard polar	33892256
tributyrylglycerol,5TMS,isomer #5	CCC=C(O[Si](C)(C)C)C(O)(CO[Si](C)(C)C)C(O[Si](C)(C)C)(C(=CCC)O[Si](C)(C)C)C(=CCC)O[Si](C)(C)C	2364.5	Semi standard non polar	33892256
tributyrylglycerol,5TMS,isomer #5	CCC=C(O[Si](C)(C)C)C(O)(CO[Si](C)(C)C)C(O[Si](C)(C)C)(C(=CCC)O[Si](C)(C)C)C(=CCC)O[Si](C)(C)C	2269.8	Standard non polar	33892256
tributyrylglycerol,5TMS,isomer #5	CCC=C(O[Si](C)(C)C)C(O)(CO[Si](C)(C)C)C(O[Si](C)(C)C)(C(=CCC)O[Si](C)(C)C)C(=CCC)O[Si](C)(C)C	2482.9	Standard polar	33892256
tributyrylglycerol,6TMS,isomer #1	CCC=C(O[Si](C)(C)C)C(CO[Si](C)(C)C)(O[Si](C)(C)C)C(O[Si](C)(C)C)(C(=CCC)O[Si](C)(C)C)C(=CCC)O[Si](C)(C)C	2465.7	Semi standard non polar	33892256
tributyrylglycerol,6TMS,isomer #1	CCC=C(O[Si](C)(C)C)C(CO[Si](C)(C)C)(O[Si](C)(C)C)C(O[Si](C)(C)C)(C(=CCC)O[Si](C)(C)C)C(=CCC)O[Si](C)(C)C	2344.1	Standard non polar	33892256
tributyrylglycerol,6TMS,isomer #1	CCC=C(O[Si](C)(C)C)C(CO[Si](C)(C)C)(O[Si](C)(C)C)C(O[Si](C)(C)C)(C(=CCC)O[Si](C)(C)C)C(=CCC)O[Si](C)(C)C	2377.3	Standard polar	33892256
tributyrylglycerol,4TBDMS,isomer #1	CCC=C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)(C(=O)CCC)C(=O)CCC	3171.4	Semi standard non polar	33892256
tributyrylglycerol,4TBDMS,isomer #1	CCC=C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)(C(=O)CCC)C(=O)CCC	2828.5	Standard non polar	33892256
tributyrylglycerol,4TBDMS,isomer #1	CCC=C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)(C(=O)CCC)C(=O)CCC	2720.6	Standard polar	33892256
tributyrylglycerol,4TBDMS,isomer #10	CCC=C(O[Si](C)(C)C(C)(C)C)C(O)(CO[Si](C)(C)C(C)(C)C)C(O)(C(=CCC)O[Si](C)(C)C(C)(C)C)C(=CCC)O[Si](C)(C)C(C)(C)C	3247.2	Semi standard non polar	33892256
tributyrylglycerol,4TBDMS,isomer #10	CCC=C(O[Si](C)(C)C(C)(C)C)C(O)(CO[Si](C)(C)C(C)(C)C)C(O)(C(=CCC)O[Si](C)(C)C(C)(C)C)C(=CCC)O[Si](C)(C)C(C)(C)C	2884.7	Standard non polar	33892256
tributyrylglycerol,4TBDMS,isomer #10	CCC=C(O[Si](C)(C)C(C)(C)C)C(O)(CO[Si](C)(C)C(C)(C)C)C(O)(C(=CCC)O[Si](C)(C)C(C)(C)C)C(=CCC)O[Si](C)(C)C(C)(C)C	3000.0	Standard polar	33892256
tributyrylglycerol,4TBDMS,isomer #11	CCC=C(O[Si](C)(C)C(C)(C)C)C(O)(CO)C(O[Si](C)(C)C(C)(C)C)(C(=CCC)O[Si](C)(C)C(C)(C)C)C(=CCC)O[Si](C)(C)C(C)(C)C	3227.3	Semi standard non polar	33892256
tributyrylglycerol,4TBDMS,isomer #11	CCC=C(O[Si](C)(C)C(C)(C)C)C(O)(CO)C(O[Si](C)(C)C(C)(C)C)(C(=CCC)O[Si](C)(C)C(C)(C)C)C(=CCC)O[Si](C)(C)C(C)(C)C	2873.9	Standard non polar	33892256
tributyrylglycerol,4TBDMS,isomer #11	CCC=C(O[Si](C)(C)C(C)(C)C)C(O)(CO)C(O[Si](C)(C)C(C)(C)C)(C(=CCC)O[Si](C)(C)C(C)(C)C)C(=CCC)O[Si](C)(C)C(C)(C)C	2917.4	Standard polar	33892256
tributyrylglycerol,4TBDMS,isomer #2	CCC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)(C(=O)CCC)C(CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C(=O)CCC	3178.9	Semi standard non polar	33892256
tributyrylglycerol,4TBDMS,isomer #2	CCC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)(C(=O)CCC)C(CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C(=O)CCC	2838.4	Standard non polar	33892256
tributyrylglycerol,4TBDMS,isomer #2	CCC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)(C(=O)CCC)C(CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C(=O)CCC	2724.0	Standard polar	33892256
tributyrylglycerol,4TBDMS,isomer #3	CCC=C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C(O)(C(=O)CCC)C(=CCC)O[Si](C)(C)C(C)(C)C	3183.8	Semi standard non polar	33892256
tributyrylglycerol,4TBDMS,isomer #3	CCC=C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C(O)(C(=O)CCC)C(=CCC)O[Si](C)(C)C(C)(C)C	2842.5	Standard non polar	33892256
tributyrylglycerol,4TBDMS,isomer #3	CCC=C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C(O)(C(=O)CCC)C(=CCC)O[Si](C)(C)C(C)(C)C	2866.6	Standard polar	33892256
tributyrylglycerol,4TBDMS,isomer #4	CCC=C(O[Si](C)(C)C(C)(C)C)C(O)(C(=CCC)O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C(=O)CCC	3217.9	Semi standard non polar	33892256
tributyrylglycerol,4TBDMS,isomer #4	CCC=C(O[Si](C)(C)C(C)(C)C)C(O)(C(=CCC)O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C(=O)CCC	2878.1	Standard non polar	33892256
tributyrylglycerol,4TBDMS,isomer #4	CCC=C(O[Si](C)(C)C(C)(C)C)C(O)(C(=CCC)O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C(=O)CCC	2883.0	Standard polar	33892256
tributyrylglycerol,4TBDMS,isomer #5	CCC=C(O[Si](C)(C)C(C)(C)C)C(CO)(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)(C(=O)CCC)C(=CCC)O[Si](C)(C)C(C)(C)C	3184.2	Semi standard non polar	33892256
tributyrylglycerol,4TBDMS,isomer #5	CCC=C(O[Si](C)(C)C(C)(C)C)C(CO)(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)(C(=O)CCC)C(=CCC)O[Si](C)(C)C(C)(C)C	2847.2	Standard non polar	33892256
tributyrylglycerol,4TBDMS,isomer #5	CCC=C(O[Si](C)(C)C(C)(C)C)C(CO)(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)(C(=O)CCC)C(=CCC)O[Si](C)(C)C(C)(C)C	2775.9	Standard polar	33892256
tributyrylglycerol,4TBDMS,isomer #6	CCC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)(C(=CCC)O[Si](C)(C)C(C)(C)C)C(CO)(O[Si](C)(C)C(C)(C)C)C(=O)CCC	3205.6	Semi standard non polar	33892256
tributyrylglycerol,4TBDMS,isomer #6	CCC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)(C(=CCC)O[Si](C)(C)C(C)(C)C)C(CO)(O[Si](C)(C)C(C)(C)C)C(=O)CCC	2870.1	Standard non polar	33892256
tributyrylglycerol,4TBDMS,isomer #6	CCC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)(C(=CCC)O[Si](C)(C)C(C)(C)C)C(CO)(O[Si](C)(C)C(C)(C)C)C(=O)CCC	2779.3	Standard polar	33892256
tributyrylglycerol,4TBDMS,isomer #7	CCC=C(O[Si](C)(C)C(C)(C)C)C(CO)(O[Si](C)(C)C(C)(C)C)C(O)(C(=CCC)O[Si](C)(C)C(C)(C)C)C(=CCC)O[Si](C)(C)C(C)(C)C	3257.1	Semi standard non polar	33892256
tributyrylglycerol,4TBDMS,isomer #7	CCC=C(O[Si](C)(C)C(C)(C)C)C(CO)(O[Si](C)(C)C(C)(C)C)C(O)(C(=CCC)O[Si](C)(C)C(C)(C)C)C(=CCC)O[Si](C)(C)C(C)(C)C	2893.1	Standard non polar	33892256
tributyrylglycerol,4TBDMS,isomer #7	CCC=C(O[Si](C)(C)C(C)(C)C)C(CO)(O[Si](C)(C)C(C)(C)C)C(O)(C(=CCC)O[Si](C)(C)C(C)(C)C)C(=CCC)O[Si](C)(C)C(C)(C)C	2958.1	Standard polar	33892256
tributyrylglycerol,4TBDMS,isomer #8	CCC=C(O[Si](C)(C)C(C)(C)C)C(O)(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)(C(=O)CCC)C(=CCC)O[Si](C)(C)C(C)(C)C	3189.3	Semi standard non polar	33892256
tributyrylglycerol,4TBDMS,isomer #8	CCC=C(O[Si](C)(C)C(C)(C)C)C(O)(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)(C(=O)CCC)C(=CCC)O[Si](C)(C)C(C)(C)C	2842.5	Standard non polar	33892256
tributyrylglycerol,4TBDMS,isomer #8	CCC=C(O[Si](C)(C)C(C)(C)C)C(O)(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)(C(=O)CCC)C(=CCC)O[Si](C)(C)C(C)(C)C	2828.1	Standard polar	33892256
tributyrylglycerol,4TBDMS,isomer #9	CCC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)(C(=CCC)O[Si](C)(C)C(C)(C)C)C(O)(CO[Si](C)(C)C(C)(C)C)C(=O)CCC	3188.4	Semi standard non polar	33892256
tributyrylglycerol,4TBDMS,isomer #9	CCC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)(C(=CCC)O[Si](C)(C)C(C)(C)C)C(O)(CO[Si](C)(C)C(C)(C)C)C(=O)CCC	2851.8	Standard non polar	33892256
tributyrylglycerol,4TBDMS,isomer #9	CCC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)(C(=CCC)O[Si](C)(C)C(C)(C)C)C(O)(CO[Si](C)(C)C(C)(C)C)C(=O)CCC	2812.1	Standard polar	33892256
tributyrylglycerol,5TBDMS,isomer #1	CCC=C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)(C(=O)CCC)C(=CCC)O[Si](C)(C)C(C)(C)C	3351.7	Semi standard non polar	33892256
tributyrylglycerol,5TBDMS,isomer #1	CCC=C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)(C(=O)CCC)C(=CCC)O[Si](C)(C)C(C)(C)C	3043.1	Standard non polar	33892256
tributyrylglycerol,5TBDMS,isomer #1	CCC=C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)(C(=O)CCC)C(=CCC)O[Si](C)(C)C(C)(C)C	2821.5	Standard polar	33892256
tributyrylglycerol,5TBDMS,isomer #2	CCC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)(C(=CCC)O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C(=O)CCC	3363.2	Semi standard non polar	33892256
tributyrylglycerol,5TBDMS,isomer #2	CCC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)(C(=CCC)O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C(=O)CCC	3067.8	Standard non polar	33892256
tributyrylglycerol,5TBDMS,isomer #2	CCC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)(C(=CCC)O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C(=O)CCC	2826.2	Standard polar	33892256
tributyrylglycerol,5TBDMS,isomer #3	CCC=C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C(O)(C(=CCC)O[Si](C)(C)C(C)(C)C)C(=CCC)O[Si](C)(C)C(C)(C)C	3402.9	Semi standard non polar	33892256
tributyrylglycerol,5TBDMS,isomer #3	CCC=C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C(O)(C(=CCC)O[Si](C)(C)C(C)(C)C)C(=CCC)O[Si](C)(C)C(C)(C)C	3081.5	Standard non polar	33892256
tributyrylglycerol,5TBDMS,isomer #3	CCC=C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C(O)(C(=CCC)O[Si](C)(C)C(C)(C)C)C(=CCC)O[Si](C)(C)C(C)(C)C	2958.3	Standard polar	33892256
tributyrylglycerol,5TBDMS,isomer #4	CCC=C(O[Si](C)(C)C(C)(C)C)C(CO)(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)(C(=CCC)O[Si](C)(C)C(C)(C)C)C(=CCC)O[Si](C)(C)C(C)(C)C	3388.9	Semi standard non polar	33892256
tributyrylglycerol,5TBDMS,isomer #4	CCC=C(O[Si](C)(C)C(C)(C)C)C(CO)(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)(C(=CCC)O[Si](C)(C)C(C)(C)C)C(=CCC)O[Si](C)(C)C(C)(C)C	3081.5	Standard non polar	33892256
tributyrylglycerol,5TBDMS,isomer #4	CCC=C(O[Si](C)(C)C(C)(C)C)C(CO)(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)(C(=CCC)O[Si](C)(C)C(C)(C)C)C(=CCC)O[Si](C)(C)C(C)(C)C	2877.4	Standard polar	33892256
tributyrylglycerol,5TBDMS,isomer #5	CCC=C(O[Si](C)(C)C(C)(C)C)C(O)(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)(C(=CCC)O[Si](C)(C)C(C)(C)C)C(=CCC)O[Si](C)(C)C(C)(C)C	3388.4	Semi standard non polar	33892256
tributyrylglycerol,5TBDMS,isomer #5	CCC=C(O[Si](C)(C)C(C)(C)C)C(O)(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)(C(=CCC)O[Si](C)(C)C(C)(C)C)C(=CCC)O[Si](C)(C)C(C)(C)C	3074.1	Standard non polar	33892256
tributyrylglycerol,5TBDMS,isomer #5	CCC=C(O[Si](C)(C)C(C)(C)C)C(O)(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)(C(=CCC)O[Si](C)(C)C(C)(C)C)C(=CCC)O[Si](C)(C)C(C)(C)C	2919.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Tributyrylglycerol GC-MS (Non-derivatized) - 70eV, Positive	splash10-00e9-9370000000-e27d9bd94f62526a9cd9	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tributyrylglycerol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tributyrylglycerol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tributyrylglycerol GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tributyrylglycerol GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tributyrylglycerol GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tributyrylglycerol GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tributyrylglycerol GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tributyrylglycerol GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tributyrylglycerol GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tributyrylglycerol GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tributyrylglycerol GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tributyrylglycerol GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tributyrylglycerol GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tributyrylglycerol GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tributyrylglycerol GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tributyrylglycerol GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tributyrylglycerol GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tributyrylglycerol GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tributyrylglycerol GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tributyrylglycerol GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tributyrylglycerol GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tributyrylglycerol GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tributyrylglycerol GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tributyrylglycerol GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

14503664

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

19981195

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Enzymes

Enzyme Details

1. Acetyl esterase

General function:: Not Available
Specific function:: Displays esterase activity towards short chain fatty esters (acyl chain length of up to 8 carbons). Able to hydrolyze triacetylglycerol (triacetin) and tributyrylglycerol (tributyrin), but not trioleylglycerol (triolein) or cholesterol oleate. Negatively regulates MalT activity by antagonizing maltotriose binding. Inhibits MelA galactosidase activity.
Gene Name:: AES
Uniprot ID:: Q5PFJ2
Molecular weight:: 36825.43

Enzyme Details

2. Acetyl esterase

General function:: Not Available
Specific function:: Displays esterase activity towards short chain fatty esters (acyl chain length of up to 8 carbons). Able to hydrolyze triacetylglycerol (triacetin) and tributyrylglycerol (tributyrin), but not trioleylglycerol (triolein) or cholesterol oleate. Negatively regulates MalT activity by antagonizing maltotriose binding. Inhibits MelA galactosidase activity.
Gene Name:: AES
Uniprot ID:: A1A8E2
Molecular weight:: 36082.82

Showing metabocard for Tributyrylglycerol (HMDB0259168)

MOL for HMDB0259168 (Tributyrylglycerol)

3D MOL for HMDB0259168 (Tributyrylglycerol)

3D SDF for HMDB0259168 (Tributyrylglycerol)

3D-SDF for HMDB0259168 (Tributyrylglycerol)

PDB for HMDB0259168 (Tributyrylglycerol)

3D PDB for HMDB0259168 (Tributyrylglycerol)

SMILES for HMDB0259168 (Tributyrylglycerol)

INCHI for HMDB0259168 (Tributyrylglycerol)

Structure for HMDB0259168 (Tributyrylglycerol)

3D Structure for HMDB0259168 (Tributyrylglycerol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

NMR Spectra

Enzymes