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Showing metabocard for 2-Ethylbutanoic acid (HMDB0031221)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:41:41 UTC
Update Date2023-02-21 17:20:06 UTC
HMDB IDHMDB0031221
Secondary Accession Numbers
  • HMDB31221
Metabolite Identification
Common Name2-Ethylbutanoic acid
Description2-Ethylbutanoic acid, also known as 2-ethylbutanoate, belongs to the class of organic compounds known as branched fatty acids. These are fatty acids containing a branched chain. Based on a literature review a small amount of articles have been published on 2-Ethylbutanoic acid.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031221 (2-Ethylbutanoic acid)

  Mrv0541 05061305492D          

  8  7  0  0  0  0            999 V2000
    0.0000   -1.4289    0.0000 C   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
    0.8250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    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
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  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
M  END
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3D MOL for HMDB0031221 (2-Ethylbutanoic acid)

HMDB0031221
     RDKit          3D
2-Ethylbutanoic acid
 20 19  0  0  0  0  0  0  0  0999 V2000
   -2.0262   -0.8108    0.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6403   -0.7156   -0.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1732    0.4033    0.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5475    0.3477   -0.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1957   -0.9942    0.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3974    1.7367    0.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2039    2.6390   -0.4714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6722    2.0229    0.6287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1282   -0.6680    1.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4120   -1.8457    0.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6940   -0.1262   -0.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0857   -1.6570    0.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6814   -0.5634   -1.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3165    0.2448    1.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2052    1.1487    0.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4446    0.5081   -1.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3083   -0.8815    0.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8386   -1.7053   -0.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8939   -1.3379    1.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3898    2.2542   -0.0530 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
  3  6  1  0
  6  7  2  0
  6  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  3 14  1  0
  4 15  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
  5 19  1  0
  8 20  1  0
M  END
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3D SDF for HMDB0031221 (2-Ethylbutanoic acid)

  Mrv0541 05061305492D          

  8  7  0  0  0  0            999 V2000
    0.0000   -1.4289    0.0000 C   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
    0.8250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    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
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  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
M  END
> <DATABASE_ID>
HMDB0031221

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(CC)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O2/c1-3-5(4-2)6(7)8/h5H,3-4H2,1-2H3,(H,7,8)

> <INCHI_KEY>
OXQGTIUCKGYOAA-UHFFFAOYSA-N

> <FORMULA>
C6H12O2

> <MOLECULAR_WEIGHT>
116.1583

> <EXACT_MASS>
116.083729628

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
12.919463422947846

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-ethylbutanoic acid

> <ALOGPS_LOGP>
1.74

> <JCHEM_LOGP>
1.9093137409999996

> <ALOGPS_LOGS>
-0.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.041897328490675

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
31.0471

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.85e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-ethylbutyric acid

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0031221 (2-Ethylbutanoic acid)

HMDB0031221
     RDKit          3D
2-Ethylbutanoic acid
 20 19  0  0  0  0  0  0  0  0999 V2000
   -2.0262   -0.8108    0.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6403   -0.7156   -0.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1732    0.4033    0.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5475    0.3477   -0.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1957   -0.9942    0.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3974    1.7367    0.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2039    2.6390   -0.4714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6722    2.0229    0.6287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1282   -0.6680    1.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4120   -1.8457    0.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6940   -0.1262   -0.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0857   -1.6570    0.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6814   -0.5634   -1.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3165    0.2448    1.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2052    1.1487    0.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4446    0.5081   -1.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3083   -0.8815    0.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8386   -1.7053   -0.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8939   -1.3379    1.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3898    2.2542   -0.0530 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
  3  6  1  0
  6  7  2  0
  6  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  3 14  1  0
  4 15  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
  5 19  1  0
  8 20  1  0
M  END
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PDB for HMDB0031221 (2-Ethylbutanoic acid)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       0.000  -2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.620   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.540  -2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.310   1.334   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    5                                                       
CONECT    5    3    4    6                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for HMDB0031221 (2-Ethylbutanoic acid)

COMPND    HMDB0031221
HETATM    1  C1  UNL     1      -2.026  -0.811   0.394  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.640  -0.716  -0.134  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.173   0.403   0.443  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.548   0.348  -0.205  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.196  -0.994   0.099  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.397   1.737   0.165  1.00  0.00           C  
HETATM    7  O1  UNL     1       0.204   2.639  -0.471  1.00  0.00           O  
HETATM    8  O2  UNL     1      -1.672   2.023   0.629  1.00  0.00           O  
HETATM    9  H1  UNL     1      -2.128  -0.668   1.472  1.00  0.00           H  
HETATM   10  H2  UNL     1      -2.412  -1.846   0.177  1.00  0.00           H  
HETATM   11  H3  UNL     1      -2.694  -0.126  -0.193  1.00  0.00           H  
HETATM   12  H4  UNL     1      -0.086  -1.657   0.034  1.00  0.00           H  
HETATM   13  H5  UNL     1      -0.681  -0.563  -1.240  1.00  0.00           H  
HETATM   14  H6  UNL     1       0.316   0.245   1.542  1.00  0.00           H  
HETATM   15  H7  UNL     1       2.205   1.149   0.227  1.00  0.00           H  
HETATM   16  H8  UNL     1       1.445   0.508  -1.307  1.00  0.00           H  
HETATM   17  H9  UNL     1       3.308  -0.881   0.037  1.00  0.00           H  
HETATM   18  H10 UNL     1       1.839  -1.705  -0.675  1.00  0.00           H  
HETATM   19  H11 UNL     1       1.894  -1.338   1.109  1.00  0.00           H  
HETATM   20  H12 UNL     1      -2.390   2.254  -0.053  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3   12   13
CONECT    3    4    6   14
CONECT    4    5   15   16
CONECT    5   17   18   19
CONECT    6    7    7    8
CONECT    8   20
END
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SMILES for HMDB0031221 (2-Ethylbutanoic acid)

CCC(CC)C(O)=O
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INCHI for HMDB0031221 (2-Ethylbutanoic acid)

InChI=1S/C6H12O2/c1-3-5(4-2)6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
Chemical FormulaC6H12O2
Average Molecular Weight116.1583
Monoisotopic Molecular Weight116.083729628
IUPAC Name2-ethylbutanoic acid
Traditional Name2-ethylbutyric acid
CAS Registry Number88-09-5
SMILES
CCC(CC)C(O)=O
InChI Identifier
InChI=1S/C6H12O2/c1-3-5(4-2)6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
InChI KeyOXQGTIUCKGYOAA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as branched fatty acids. These are fatty acids containing a branched chain.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentBranched fatty acids
Alternative Parents
Substituents
  • Branched fatty acid
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-15 °CNot Available
Boiling Point99.00 to 101.00 °C. @ 18.00 mm HgThe Good Scents Company Information System
Water Solubility18 mg/mL at 20 °CNot Available
LogP1.68Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
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 IDFDB003245
KNApSAcK IDNot Available
Chemspider ID6649
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6915
PDB IDNot Available
ChEBI ID410868
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1021031
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Herrmann K: Effects of the anticonvulsant drug valproic acid and related substances on the early development of the zebrafish (Brachydanio rerio). Toxicol In Vitro. 1993 Jan;7(1):41-54. [PubMed:20732170 ]
  2. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  3. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  4. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  5. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  6. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  7. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.