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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
Download

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
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
Predicted Chromatographic Properties
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 ]