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Showing metabocard for Butoxyacetic acid (HMDB0041844)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-13 11:42:18 UTC
Update Date2023-02-21 17:28:59 UTC
HMDB IDHMDB0041844
Secondary Accession Numbers
  • HMDB41844
Metabolite Identification
Common NameButoxyacetic acid
DescriptionButoxyacetic acid, also known as butoxyacetate, belongs to the class of organic compounds known as carboxylic acids. Carboxylic acids are compounds containing a carboxylic acid group with the formula -C(=O)OH. Butoxyacetic acid has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make butoxyacetic acid a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Butoxyacetic acid.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0041844 (Butoxyacetic acid)

  Mrv1652304062013062D          

  9  8  0  0  0  0            999 V2000
   -2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  4  1  0  0  0  0
  9  5  1  0  0  0  0
M  END
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3D MOL for HMDB0041844 (Butoxyacetic acid)

HMDB0041844
     RDKit          3D
Butoxyacetic acid
 21 20  0  0  0  0  0  0  0  0999 V2000
   -3.3124    0.6392    0.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9098    0.0411    0.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2646    0.2038   -0.9381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1332   -0.3651   -0.9422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9488    0.2788   -0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1958   -0.3351   -0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1828    0.2362    0.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9105    1.1655    1.6222 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4744   -0.2697    0.8460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0173   -0.1167    0.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6310    0.8231   -0.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3703    1.5700    0.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3178    0.5928    1.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9519   -1.0196    0.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3188    1.2260   -1.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8607   -0.4262   -1.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6368   -0.2335   -1.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1620   -1.4375   -0.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0479   -1.4063    0.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4960   -0.2836   -1.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7666   -0.8831    1.6034 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  6 19  1  0
  6 20  1  0
  9 21  1  0
M  END
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3D SDF for HMDB0041844 (Butoxyacetic acid)

  Mrv1652304062013062D          

  9  8  0  0  0  0            999 V2000
   -2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  4  1  0  0  0  0
  9  5  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041844

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCOCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O3/c1-2-3-4-9-5-6(7)8/h2-5H2,1H3,(H,7,8)

> <INCHI_KEY>
AJQOASGWDCBKCJ-UHFFFAOYSA-N

> <FORMULA>
C6H12O3

> <MOLECULAR_WEIGHT>
132.1577

> <EXACT_MASS>
132.07864425

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
14.3264356796798

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-butoxyacetic acid

> <ALOGPS_LOGP>
0.93

> <JCHEM_LOGP>
0.9264317580000001

> <ALOGPS_LOGS>
-0.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.303533098102828

> <JCHEM_PKA_STRONGEST_BASIC>
-4.192826838690125

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
32.9707

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.83e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butoxyacetic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0041844 (Butoxyacetic acid)

HMDB0041844
     RDKit          3D
Butoxyacetic acid
 21 20  0  0  0  0  0  0  0  0999 V2000
   -3.3124    0.6392    0.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9098    0.0411    0.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2646    0.2038   -0.9381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1332   -0.3651   -0.9422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9488    0.2788   -0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1958   -0.3351   -0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1828    0.2362    0.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9105    1.1655    1.6222 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4744   -0.2697    0.8460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0173   -0.1167    0.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6310    0.8231   -0.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3703    1.5700    0.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3178    0.5928    1.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9519   -1.0196    0.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3188    1.2260   -1.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8607   -0.4262   -1.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6368   -0.2335   -1.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1620   -1.4375   -0.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0479   -1.4063    0.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4960   -0.2836   -1.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7666   -0.8831    1.6034 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  6 19  1  0
  6 20  1  0
  9 21  1  0
M  END
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PDB for HMDB0041844 (Butoxyacetic acid)

HEADER    PROTEIN                                 06-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-APR-20         0                                  
HETATM    1  C   UNK     0      -4.977   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.644   2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.310   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.976   2.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.691   2.104   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.025   1.334   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.358   2.104   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       3.025  -0.206   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       0.357   1.334   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    9                                                       
CONECT    5    6    9                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    4    5                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
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3D PDB for HMDB0041844 (Butoxyacetic acid)

COMPND    HMDB0041844
HETATM    1  C1  UNL     1      -3.312   0.639   0.338  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.910   0.041   0.420  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.265   0.204  -0.938  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.133  -0.365  -0.942  1.00  0.00           C  
HETATM    5  O1  UNL     1       0.949   0.279  -0.001  1.00  0.00           O  
HETATM    6  C5  UNL     1       2.196  -0.335  -0.107  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.183   0.236   0.830  1.00  0.00           C  
HETATM    8  O2  UNL     1       2.911   1.165   1.622  1.00  0.00           O  
HETATM    9  O3  UNL     1       4.474  -0.270   0.846  1.00  0.00           O  
HETATM   10  H1  UNL     1      -4.017  -0.117   0.771  1.00  0.00           H  
HETATM   11  H2  UNL     1      -3.631   0.823  -0.696  1.00  0.00           H  
HETATM   12  H3  UNL     1      -3.370   1.570   0.950  1.00  0.00           H  
HETATM   13  H4  UNL     1      -1.318   0.593   1.193  1.00  0.00           H  
HETATM   14  H5  UNL     1      -1.952  -1.020   0.702  1.00  0.00           H  
HETATM   15  H6  UNL     1      -1.319   1.226  -1.304  1.00  0.00           H  
HETATM   16  H7  UNL     1      -1.861  -0.426  -1.644  1.00  0.00           H  
HETATM   17  H8  UNL     1       0.637  -0.234  -1.919  1.00  0.00           H  
HETATM   18  H9  UNL     1       0.162  -1.438  -0.710  1.00  0.00           H  
HETATM   19  H10 UNL     1       2.048  -1.406   0.145  1.00  0.00           H  
HETATM   20  H11 UNL     1       2.496  -0.284  -1.161  1.00  0.00           H  
HETATM   21  H12 UNL     1       4.767  -0.883   1.603  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3   13   14
CONECT    3    4   15   16
CONECT    4    5   17   18
CONECT    5    6
CONECT    6    7   19   20
CONECT    7    8    8    9
CONECT    9   21
END
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SMILES for HMDB0041844 (Butoxyacetic acid)

CCCCOCC(O)=O
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INCHI for HMDB0041844 (Butoxyacetic acid)

InChI=1S/C6H12O3/c1-2-3-4-9-5-6(7)8/h2-5H2,1H3,(H,7,8)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
ButoxyacetateGenerator
2-Butoxyacetic acidHMDB
N-Butoxyacetic acid, sodium saltHMDB
N-Butoxyacetic acidHMDB
2-ButoxyacetateHMDB
Chemical FormulaC6H12O3
Average Molecular Weight132.1577
Monoisotopic Molecular Weight132.07864425
IUPAC Name2-butoxyacetic acid
Traditional Namebutoxyacetic acid
CAS Registry Number2516-93-0
SMILES
CCCCOCC(O)=O
InChI Identifier
InChI=1S/C6H12O3/c1-2-3-4-9-5-6(7)8/h2-5H2,1H3,(H,7,8)
InChI KeyAJQOASGWDCBKCJ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as carboxylic acids. Carboxylic acids are compounds containing a carboxylic acid group with the formula -C(=O)OH.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acids
Direct ParentCarboxylic acids
Alternative Parents
Substituents
  • Monocarboxylic acid or derivatives
  • Ether
  • Dialkyl ether
  • Carboxylic acid
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
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 LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB111674
KNApSAcK IDNot Available
Chemspider ID38273
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound41958
PDB IDNot Available
ChEBI IDNot Available
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 ReferencesNot Available