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Showing metabocard for 2-Furanylmethyl butanoate (HMDB0037729)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:59:11 UTC
Update Date2023-02-21 17:26:01 UTC
HMDB IDHMDB0037729
Secondary Accession Numbers
  • HMDB37729
Metabolite Identification
Common Name2-Furanylmethyl butanoate
Description2-Furanylmethyl butanoate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a small amount of articles have been published on 2-Furanylmethyl butanoate.
Structure
Data?1677000361
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0037729 (2-Furanylmethyl butanoate)

  Mrv0541 05061309582D          

 12 12  0  0  0  0            999 V2000
    3.8551    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5695    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4476    1.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2840    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8956    1.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0351    0.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4274    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1419    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9985    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9985    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2281    0.6085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7130    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  3  2  0  0  0  0
  8  5  2  0  0  0  0
  8  7  1  0  0  0  0
  9  4  1  0  0  0  0
 10  9  2  0  0  0  0
 11  6  1  0  0  0  0
 11  8  1  0  0  0  0
 12  7  1  0  0  0  0
 12  9  1  0  0  0  0
M  END
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3D MOL for HMDB0037729 (2-Furanylmethyl butanoate)

HMDB0037729
     RDKit          3D
2-Furanylmethyl butanoate
 24 24  0  0  0  0  0  0  0  0999 V2000
    3.9712   -0.8385    0.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4749   -0.6166    0.6792 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0799    0.6086   -0.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6220    0.9205   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0956    0.9418    1.1385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1919    1.1891   -1.0702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5537    1.5071   -1.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4060    0.4873   -0.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7189   -0.7862   -0.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5490   -1.3551    0.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7087   -0.3522    1.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0426    0.6780    0.7841 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2701   -1.8500    0.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2154   -0.6300   -0.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5001   -0.0286    1.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9858   -1.5302    0.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2446   -0.4374    1.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6119    1.5212    0.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4128    0.5297   -1.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7694    2.5273   -0.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8689    1.5491   -2.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3660   -1.2695   -1.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9968   -2.3295    0.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3122   -0.4358    2.0650 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  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  8  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  7 20  1  0
  7 21  1  0
  9 22  1  0
 10 23  1  0
 11 24  1  0
M  END
Download

3D SDF for HMDB0037729 (2-Furanylmethyl butanoate)

  Mrv0541 05061309582D          

 12 12  0  0  0  0            999 V2000
    3.8551    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5695    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4476    1.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2840    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8956    1.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0351    0.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4274    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1419    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9985    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9985    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2281    0.6085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7130    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  3  2  0  0  0  0
  8  5  2  0  0  0  0
  8  7  1  0  0  0  0
  9  4  1  0  0  0  0
 10  9  2  0  0  0  0
 11  6  1  0  0  0  0
 11  8  1  0  0  0  0
 12  7  1  0  0  0  0
 12  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037729

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC(=O)OCC1=CC=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C9H12O3/c1-2-4-9(10)12-7-8-5-3-6-11-8/h3,5-6H,2,4,7H2,1H3

> <INCHI_KEY>
IXISGRHWGVGCAK-UHFFFAOYSA-N

> <FORMULA>
C9H12O3

> <MOLECULAR_WEIGHT>
168.1898

> <EXACT_MASS>
168.07864425

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
17.908793698817156

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
furan-2-ylmethyl butanoate

> <ALOGPS_LOGP>
2.40

> <JCHEM_LOGP>
1.852372615

> <ALOGPS_LOGS>
-1.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4486202370492127

> <JCHEM_POLAR_SURFACE_AREA>
39.44

> <JCHEM_REFRACTIVITY>
43.644200000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.99e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
furan-2-ylmethyl butanoate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0037729 (2-Furanylmethyl butanoate)

HMDB0037729
     RDKit          3D
2-Furanylmethyl butanoate
 24 24  0  0  0  0  0  0  0  0999 V2000
    3.9712   -0.8385    0.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4749   -0.6166    0.6792 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0799    0.6086   -0.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6220    0.9205   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0956    0.9418    1.1385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1919    1.1891   -1.0702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5537    1.5071   -1.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4060    0.4873   -0.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7189   -0.7862   -0.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5490   -1.3551    0.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7087   -0.3522    1.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0426    0.6780    0.7841 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2701   -1.8500    0.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2154   -0.6300   -0.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5001   -0.0286    1.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9858   -1.5302    0.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2446   -0.4374    1.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6119    1.5212    0.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4128    0.5297   -1.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7694    2.5273   -0.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8689    1.5491   -2.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3660   -1.2695   -1.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9968   -2.3295    0.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3122   -0.4358    2.0650 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  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  8  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  7 20  1  0
  7 21  1  0
  9 22  1  0
 10 23  1  0
 11 24  1  0
M  END
Download

PDB for HMDB0037729 (2-Furanylmethyl butanoate)

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       7.196   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.530   3.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.636   2.149   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.863   2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.605   3.294   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.866   0.816   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.864   3.437   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.198   2.667   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.197   3.437   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      11.197   4.977   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      15.359   1.136   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      12.531   2.667   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    4                                                       
CONECT    3    5    6                                                       
CONECT    4    2    9                                                       
CONECT    5    3    8                                                       
CONECT    6    3   11                                                       
CONECT    7    8   12                                                       
CONECT    8    5    7   11                                                  
CONECT    9    4   10   12                                                  
CONECT   10    9                                                            
CONECT   11    6    8                                                       
CONECT   12    7    9                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0037729 (2-Furanylmethyl butanoate)

COMPND    HMDB0037729
HETATM    1  C1  UNL     1       3.971  -0.839   0.534  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.475  -0.617   0.679  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.080   0.609  -0.132  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.622   0.920  -0.001  1.00  0.00           C  
HETATM    5  O1  UNL     1       0.096   0.942   1.139  1.00  0.00           O  
HETATM    6  O2  UNL     1      -0.192   1.189  -1.070  1.00  0.00           O  
HETATM    7  C5  UNL     1      -1.554   1.507  -1.045  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.406   0.487  -0.378  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.719  -0.786  -0.759  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.549  -1.355   0.187  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.709  -0.352   1.144  1.00  0.00           C  
HETATM   12  O3  UNL     1      -3.043   0.678   0.784  1.00  0.00           O  
HETATM   13  H1  UNL     1       4.270  -1.850   0.839  1.00  0.00           H  
HETATM   14  H2  UNL     1       4.215  -0.630  -0.541  1.00  0.00           H  
HETATM   15  H3  UNL     1       4.500  -0.029   1.105  1.00  0.00           H  
HETATM   16  H4  UNL     1       1.986  -1.530   0.264  1.00  0.00           H  
HETATM   17  H5  UNL     1       2.245  -0.437   1.737  1.00  0.00           H  
HETATM   18  H6  UNL     1       2.612   1.521   0.278  1.00  0.00           H  
HETATM   19  H7  UNL     1       2.413   0.530  -1.179  1.00  0.00           H  
HETATM   20  H8  UNL     1      -1.769   2.527  -0.657  1.00  0.00           H  
HETATM   21  H9  UNL     1      -1.869   1.549  -2.135  1.00  0.00           H  
HETATM   22  H10 UNL     1      -2.366  -1.269  -1.669  1.00  0.00           H  
HETATM   23  H11 UNL     1      -3.997  -2.330   0.233  1.00  0.00           H  
HETATM   24  H12 UNL     1      -4.312  -0.436   2.065  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3   16   17
CONECT    3    4   18   19
CONECT    4    5    5    6
CONECT    6    7
CONECT    7    8   20   21
CONECT    8    9    9   12
CONECT    9   10   22
CONECT   10   11   11   23
CONECT   11   12   24
END
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SMILES for HMDB0037729 (2-Furanylmethyl butanoate)

CCCC(=O)OCC1=CC=CO1
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INCHI for HMDB0037729 (2-Furanylmethyl butanoate)

InChI=1S/C9H12O3/c1-2-4-9(10)12-7-8-5-3-6-11-8/h3,5-6H,2,4,7H2,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-Furanylmethyl butanoic acidGenerator
2-Furfuryl butyrateHMDB
2-Furfuryl N-butyrateHMDB
2-Furylmethyl butanoateHMDB
2-Furylmethyl butyrateHMDB
Butanoic acid, 2-furanylmethyl esterHMDB
Butyric acid, furfuryl esterHMDB
Furfuryl butanoateHMDB
Furfuryl butyrateHMDB
Furfuryl N-butyrateHMDB
Chemical FormulaC9H12O3
Average Molecular Weight168.1898
Monoisotopic Molecular Weight168.07864425
IUPAC Namefuran-2-ylmethyl butanoate
Traditional Namefuran-2-ylmethyl butanoate
CAS Registry Number623-21-2
SMILES
CCCC(=O)OCC1=CC=CO1
InChI Identifier
InChI=1S/C9H12O3/c1-2-4-9(10)12-7-8-5-3-6-11-8/h3,5-6H,2,4,7H2,1H3
InChI KeyIXISGRHWGVGCAK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentFatty acid esters
Alternative Parents
Substituents
  • Fatty acid ester
  • Heteroaromatic compound
  • Furan
  • Carboxylic acid ester
  • Oxacycle
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point129.00 to 130.00 °C. @ 52.00 mm HgThe Good Scents Company Information System
Water Solubility524.5 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.121 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB016859
KNApSAcK IDNot Available
Chemspider ID55114
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61167
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1040131
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. 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 ]
  3. 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 ]
  4. 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 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.