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Showing metabocard for Butanoic acid, 2,3-dihydroxypropyl ester (HMDB0243949)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 21:09:29 UTC
Update Date2021-09-26 22:51:20 UTC
HMDB IDHMDB0243949
Secondary Accession NumbersNone
Metabolite Identification
Common NameButanoic acid, 2,3-dihydroxypropyl ester
DescriptionButanoic acid, 2,3-dihydroxypropyl ester, also known as 1-mono-N-butyrin or alpha-monobutyrin, belongs to the class of organic compounds known as 1-monoacylglycerols. These are monoacylglycerols containing a glycerol acylated at the 1-position. Based on a literature review a significant number of articles have been published on Butanoic acid, 2,3-dihydroxypropyl ester. This compound has been identified in human blood as reported by (PMID: 31557052 ). Butanoic acid, 2,3-dihydroxypropyl ester is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Butanoic acid, 2,3-dihydroxypropyl ester 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0243949 (Butanoic acid, 2,3-dihydroxypropyl ester)


  Mrv1652309102123092D          

 11 10  0  0  0  0            999 V2000
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    3.3809    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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
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3D MOL for HMDB0243949 (Butanoic acid, 2,3-dihydroxypropyl ester)

HMDB0243949
     RDKit          3D
Butanoic acid, 2,3-dihydroxypropyl ester
 25 24  0  0  0  0  0  0  0  0999 V2000
    3.5195    0.2763   -0.9137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8275    0.8439    0.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0290   -0.2263    1.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9888   -0.7852    0.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3481   -1.5711   -0.8127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3413   -0.4821    0.2062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3528   -1.0047   -0.6588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6839   -0.4332   -0.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9506   -0.7926    1.0849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5951    1.0656   -0.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7383    1.7447   -0.0152 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6050   -0.8241   -0.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9035    0.4665   -1.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5399    0.6572   -1.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6280    1.2138    0.9871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1922    1.7020    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7108   -1.0398    1.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5898    0.2084    1.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3757   -2.1106   -0.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1009   -0.6747   -1.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4947   -0.8104   -0.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7953   -1.2748    1.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3758    1.2735   -1.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7051    1.3625    0.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3727    1.2152    0.5222 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
  8 10  1  0
 10 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  7 19  1  0
  7 20  1  0
  8 21  1  0
  9 22  1  0
 10 23  1  0
 10 24  1  0
 11 25  1  0
M  END
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3D SDF for HMDB0243949 (Butanoic acid, 2,3-dihydroxypropyl ester)


  Mrv1652309102123092D          

 11 10  0  0  0  0            999 V2000
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    3.3809    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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0243949

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC(=O)OCC(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C7H14O4/c1-2-3-7(10)11-5-6(9)4-8/h6,8-9H,2-5H2,1H3

> <INCHI_KEY>
RIEABXYBQSLTFR-UHFFFAOYSA-N

> <FORMULA>
C7H14O4

> <MOLECULAR_WEIGHT>
162.185

> <EXACT_MASS>
162.089208931

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
17.00911709951285

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3-dihydroxypropyl butanoate

> <ALOGPS_LOGP>
-0.20

> <JCHEM_LOGP>
-0.25278410033333315

> <ALOGPS_LOGS>
0.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.561713304469265

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.61924576662209

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9686843369701217

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
38.8955

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.98e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-monobutyrin

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0243949 (Butanoic acid, 2,3-dihydroxypropyl ester)

HMDB0243949
     RDKit          3D
Butanoic acid, 2,3-dihydroxypropyl ester
 25 24  0  0  0  0  0  0  0  0999 V2000
    3.5195    0.2763   -0.9137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8275    0.8439    0.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0290   -0.2263    1.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9888   -0.7852    0.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3481   -1.5711   -0.8127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3413   -0.4821    0.2062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3528   -1.0047   -0.6588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6839   -0.4332   -0.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9506   -0.7926    1.0849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5951    1.0656   -0.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7383    1.7447   -0.0152 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6050   -0.8241   -0.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9035    0.4665   -1.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5399    0.6572   -1.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6280    1.2138    0.9871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1922    1.7020    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7108   -1.0398    1.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5898    0.2084    1.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3757   -2.1106   -0.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1009   -0.6747   -1.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4947   -0.8104   -0.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7953   -1.2748    1.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3758    1.2735   -1.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7051    1.3625    0.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3727    1.2152    0.5222 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
  8 10  1  0
 10 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  7 19  1  0
  7 20  1  0
  8 21  1  0
  9 22  1  0
 10 23  1  0
 10 24  1  0
 11 25  1  0
M  END
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PDB for HMDB0243949 (Butanoic acid, 2,3-dihydroxypropyl ester)

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0       5.596   4.771   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       9.597   2.461   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      10.931   4.771   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      16.266   4.771   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      13.598   6.311   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                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    8                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for HMDB0243949 (Butanoic acid, 2,3-dihydroxypropyl ester)

COMPND    HMDB0243949
HETATM    1  C1  UNL     1       3.520   0.276  -0.914  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.828   0.844   0.310  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.029  -0.226   1.019  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.989  -0.785   0.102  1.00  0.00           C  
HETATM    5  O1  UNL     1       1.348  -1.571  -0.813  1.00  0.00           O  
HETATM    6  O2  UNL     1      -0.341  -0.482   0.206  1.00  0.00           O  
HETATM    7  C5  UNL     1      -1.353  -1.005  -0.659  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.684  -0.433  -0.222  1.00  0.00           C  
HETATM    9  O3  UNL     1      -2.951  -0.793   1.085  1.00  0.00           O  
HETATM   10  C7  UNL     1      -2.595   1.066  -0.367  1.00  0.00           C  
HETATM   11  O4  UNL     1      -3.738   1.745  -0.015  1.00  0.00           O  
HETATM   12  H1  UNL     1       3.605  -0.824  -0.812  1.00  0.00           H  
HETATM   13  H2  UNL     1       2.904   0.466  -1.825  1.00  0.00           H  
HETATM   14  H3  UNL     1       4.540   0.657  -1.067  1.00  0.00           H  
HETATM   15  H4  UNL     1       3.628   1.214   0.987  1.00  0.00           H  
HETATM   16  H5  UNL     1       2.192   1.702   0.001  1.00  0.00           H  
HETATM   17  H6  UNL     1       2.711  -1.040   1.334  1.00  0.00           H  
HETATM   18  H7  UNL     1       1.590   0.208   1.936  1.00  0.00           H  
HETATM   19  H8  UNL     1      -1.376  -2.111  -0.571  1.00  0.00           H  
HETATM   20  H9  UNL     1      -1.101  -0.675  -1.691  1.00  0.00           H  
HETATM   21  H10 UNL     1      -3.495  -0.810  -0.856  1.00  0.00           H  
HETATM   22  H11 UNL     1      -3.795  -1.275   1.211  1.00  0.00           H  
HETATM   23  H12 UNL     1      -2.376   1.274  -1.433  1.00  0.00           H  
HETATM   24  H13 UNL     1      -1.705   1.362   0.259  1.00  0.00           H  
HETATM   25  H14 UNL     1      -4.373   1.215   0.522  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   15   16
CONECT    3    4   17   18
CONECT    4    5    5    6
CONECT    6    7
CONECT    7    8   19   20
CONECT    8    9   10   21
CONECT    9   22
CONECT   10   11   23   24
CONECT   11   25
END
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SMILES for HMDB0243949 (Butanoic acid, 2,3-dihydroxypropyl ester)

CCCC(=O)OCC(O)CO
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INCHI for HMDB0243949 (Butanoic acid, 2,3-dihydroxypropyl ester)

InChI=1S/C7H14O4/c1-2-3-7(10)11-5-6(9)4-8/h6,8-9H,2-5H2,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1-ButyrylglycerolChEBI
1-mono-N-ButyrinChEBI
1-MonobutyrinChEBI
1-O-(Butyryl)glycerolChEBI
2,3-Dihydroxypropyl butanoateChEBI
2,3-DihydroxypropylbutyratChEBI
3-Butyryloxypropane-1,2-diolChEBI
alpha-MonobutyrinChEBI
Butanoic acid 2,3-dihydroxypropyl esterChEBI
Butyrate de 2,3-dihydroxypropyleChEBI
Glycerol-alpha-mono-N-butyrateChEBI
mono-N-ButyrinChEBI
2,3-Dihydroxypropyl butanoic acidGenerator
a-MonobutyrinGenerator
Α-monobutyrinGenerator
Butanoate 2,3-dihydroxypropyl esterGenerator
Butyric acid de 2,3-dihydroxypropyleGenerator
Glycerol-a-mono-N-butyrateGenerator
Glycerol-a-mono-N-butyric acidGenerator
Glycerol-alpha-mono-N-butyric acidGenerator
Glycerol-α-mono-N-butyrateGenerator
Glycerol-α-mono-N-butyric acidGenerator
Butanoate, 2,3-dihydroxypropyl esterGenerator
MonobutyrinHMDB
Chemical FormulaC7H14O4
Average Molecular Weight162.185
Monoisotopic Molecular Weight162.089208931
IUPAC Name2,3-dihydroxypropyl butanoate
Traditional Name1-monobutyrin
CAS Registry NumberNot Available
SMILES
CCCC(=O)OCC(O)CO
InChI Identifier
InChI=1S/C7H14O4/c1-2-3-7(10)11-5-6(9)4-8/h6,8-9H,2-5H2,1H3
InChI KeyRIEABXYBQSLTFR-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 1-monoacylglycerols. These are monoacylglycerols containing a glycerol acylated at the 1-position.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerolipids
Sub ClassMonoradylglycerols
Direct Parent1-monoacylglycerols
Alternative Parents
Substituents
  • 1-acyl-sn-glycerol
  • Fatty acid ester
  • Fatty acyl
  • 1,2-diol
  • Carboxylic acid ester
  • Secondary alcohol
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Primary alcohol
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Carbonyl group
  • Alcohol
  • Organic oxide
  • Organooxygen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-0.2ALOGPS
logP-0.25ChemAxon
logS0.26ALOGPS
pKa (Strongest Acidic)13.62ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.76 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity38.9 m³·mol⁻¹ChemAxon
Polarizability17.01 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+132.21630932474
DeepCCS[M-H]-128.63530932474
DeepCCS[M-2H]-165.97730932474
DeepCCS[M+Na]+141.16130932474
AllCCS[M+H]+138.632859911
AllCCS[M+H-H2O]+134.832859911
AllCCS[M+NH4]+142.132859911
AllCCS[M+Na]+143.232859911
AllCCS[M-H]-136.332859911
AllCCS[M+Na-2H]-138.432859911
AllCCS[M+HCOO]-140.632859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
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, 2022.2.55 minutes32390414
Predicted by Siyang on May 30, 20229.9296 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.35 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1267.5 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid286.5 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid92.8 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid174.9 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid76.5 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid303.7 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid344.2 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)107.3 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid676.4 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid263.9 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1021.5 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid216.0 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid243.2 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate434.3 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA202.0 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water185.6 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Butanoic acid, 2,3-dihydroxypropyl esterCCCC(=O)OCC(O)CO2343.2Standard polar33892256
Butanoic acid, 2,3-dihydroxypropyl esterCCCC(=O)OCC(O)CO1272.1Standard non polar33892256
Butanoic acid, 2,3-dihydroxypropyl esterCCCC(=O)OCC(O)CO1320.1Semi standard non polar33892256
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID10715
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11188
PDB IDNot Available
ChEBI ID76503
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]