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Showing metabocard for 1-(2-Furanyl)-1-pentanone (HMDB0039801)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:20:19 UTC
Update Date2023-02-21 17:27:10 UTC
HMDB IDHMDB0039801
Secondary Accession Numbers
  • HMDB39801
Metabolite Identification
Common Name1-(2-Furanyl)-1-pentanone
Description1-(2-Furanyl)-1-pentanone belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group. 1-(2-Furanyl)-1-pentanone is a sweet and caramel tasting compound. Based on a literature review very few articles have been published on 1-(2-Furanyl)-1-pentanone.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0039801 (1-(2-Furanyl)-1-pentanone)

  Mrv0541 02241218052D          

 11 11  0  0  0  0            999 V2000
   -1.3721    1.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1967    1.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4523    0.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7858   -0.2590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1207    0.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4061   -0.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3084    0.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4061   -1.0108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0230   -0.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7376    0.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4523   -0.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
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3D MOL for HMDB0039801 (1-(2-Furanyl)-1-pentanone)

HMDB0039801
     RDKit          3D
1-(2-Furanyl)-1-pentanone
 23 23  0  0  0  0  0  0  0  0999 V2000
    3.8717    0.0873    0.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4365    0.2605   -0.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5786   -0.8354    0.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1531   -0.8146   -0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5937    0.3737    0.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0697    1.2959    1.0154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0135    0.5176   -0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7479   -0.3989   -0.7440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0130    0.1254   -0.8684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0143    1.3421   -0.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8147    1.5114    0.2536 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8071   -0.5398    1.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4663   -0.4422   -0.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3140    1.0421    0.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1086    1.2291    0.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4481    0.3446   -1.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9939   -1.8383    0.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6052   -0.8445    1.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3384   -1.6917    0.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0034   -1.0416   -1.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4390   -1.3519   -1.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8581   -0.3372   -1.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8842    2.0064   -0.1432 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  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  7  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
  4 19  1  0
  4 20  1  0
  8 21  1  0
  9 22  1  0
 10 23  1  0
M  END
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3D SDF for HMDB0039801 (1-(2-Furanyl)-1-pentanone)

  Mrv0541 02241218052D          

 11 11  0  0  0  0            999 V2000
   -1.3721    1.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1967    1.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4523    0.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7858   -0.2590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1207    0.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4061   -0.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3084    0.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4061   -1.0108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0230   -0.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7376    0.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4523   -0.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039801

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC(=O)C1=CC=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C9H12O2/c1-2-3-5-8(10)9-6-4-7-11-9/h4,6-7H,2-3,5H2,1H3

> <INCHI_KEY>
HTOZHTBIOGGHDJ-UHFFFAOYSA-N

> <FORMULA>
C9H12O2

> <MOLECULAR_WEIGHT>
152.1904

> <EXACT_MASS>
152.083729628

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
17.163840149227127

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(furan-2-yl)pentan-1-one

> <ALOGPS_LOGP>
2.41

> <JCHEM_LOGP>
2.1808131556666663

> <ALOGPS_LOGS>
-2.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.458336192427723

> <JCHEM_PKA_STRONGEST_BASIC>
-4.179129255187822

> <JCHEM_POLAR_SURFACE_AREA>
30.21

> <JCHEM_REFRACTIVITY>
42.6806

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.74e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(furan-2-yl)pentan-1-one

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0039801 (1-(2-Furanyl)-1-pentanone)

HMDB0039801
     RDKit          3D
1-(2-Furanyl)-1-pentanone
 23 23  0  0  0  0  0  0  0  0999 V2000
    3.8717    0.0873    0.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4365    0.2605   -0.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5786   -0.8354    0.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1531   -0.8146   -0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5937    0.3737    0.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0697    1.2959    1.0154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0135    0.5176   -0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7479   -0.3989   -0.7440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0130    0.1254   -0.8684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0143    1.3421   -0.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8147    1.5114    0.2536 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8071   -0.5398    1.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4663   -0.4422   -0.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3140    1.0421    0.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1086    1.2291    0.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4481    0.3446   -1.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9939   -1.8383    0.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6052   -0.8445    1.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3384   -1.6917    0.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0034   -1.0416   -1.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4390   -1.3519   -1.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8581   -0.3372   -1.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8842    2.0064   -0.1432 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  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  7  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
  4 19  1  0
  4 20  1  0
  8 21  1  0
  9 22  1  0
 10 23  1  0
M  END
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PDB for HMDB0039801 (1-(2-Furanyl)-1-pentanone)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -2.561   1.887   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.101   1.887   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.578   0.422   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -3.333  -0.483   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.092   0.422   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.758  -0.348   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.576   0.422   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.758  -1.887   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.910  -0.348   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.244   0.422   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.578  -0.348   0.000  0.00  0.00           C+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    1    4    6                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6    9                                                       
CONECT    8    6                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0039801 (1-(2-Furanyl)-1-pentanone)

COMPND    HMDB0039801
HETATM    1  C1  UNL     1       3.872   0.087   0.360  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.436   0.261  -0.157  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.579  -0.835   0.374  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.153  -0.815  -0.040  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.594   0.374   0.356  1.00  0.00           C  
HETATM    6  O1  UNL     1      -0.070   1.296   1.015  1.00  0.00           O  
HETATM    7  C6  UNL     1      -2.013   0.518  -0.021  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.748  -0.399  -0.744  1.00  0.00           C  
HETATM    9  C8  UNL     1      -4.013   0.125  -0.868  1.00  0.00           C  
HETATM   10  C9  UNL     1      -4.014   1.342  -0.220  1.00  0.00           C  
HETATM   11  O2  UNL     1      -2.815   1.511   0.254  1.00  0.00           O  
HETATM   12  H1  UNL     1       3.807  -0.540   1.289  1.00  0.00           H  
HETATM   13  H2  UNL     1       4.466  -0.442  -0.423  1.00  0.00           H  
HETATM   14  H3  UNL     1       4.314   1.042   0.653  1.00  0.00           H  
HETATM   15  H4  UNL     1       2.109   1.229   0.268  1.00  0.00           H  
HETATM   16  H5  UNL     1       2.448   0.345  -1.245  1.00  0.00           H  
HETATM   17  H6  UNL     1       1.994  -1.838   0.060  1.00  0.00           H  
HETATM   18  H7  UNL     1       1.605  -0.844   1.491  1.00  0.00           H  
HETATM   19  H8  UNL     1      -0.338  -1.692   0.478  1.00  0.00           H  
HETATM   20  H9  UNL     1       0.003  -1.042  -1.128  1.00  0.00           H  
HETATM   21  H10 UNL     1      -2.439  -1.352  -1.154  1.00  0.00           H  
HETATM   22  H11 UNL     1      -4.858  -0.337  -1.385  1.00  0.00           H  
HETATM   23  H12 UNL     1      -4.884   2.006  -0.143  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   15   16
CONECT    3    4   17   18
CONECT    4    5   19   20
CONECT    5    6    6    7
CONECT    7    8    8   11
CONECT    8    9   21
CONECT    9   10   10   22
CONECT   10   11   23
END
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SMILES for HMDB0039801 (1-(2-Furanyl)-1-pentanone)

CCCCC(=O)C1=CC=CO1
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INCHI for HMDB0039801 (1-(2-Furanyl)-1-pentanone)

InChI=1S/C9H12O2/c1-2-3-5-8(10)9-6-4-7-11-9/h4,6-7H,2-3,5H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-(2-Furyl)-1-pentanoneHMDB
2-PentanoylfuranHMDB
2-ValeroylfuranHMDB
Butyl furyl ketoneHMDB
Chemical FormulaC9H12O2
Average Molecular Weight152.1904
Monoisotopic Molecular Weight152.083729628
IUPAC Name1-(furan-2-yl)pentan-1-one
Traditional Name1-(furan-2-yl)pentan-1-one
CAS Registry Number3194-17-0
SMILES
CCCCC(=O)C1=CC=CO1
InChI Identifier
InChI=1S/C9H12O2/c1-2-3-5-8(10)9-6-4-7-11-9/h4,6-7H,2-3,5H2,1H3
InChI KeyHTOZHTBIOGGHDJ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAryl alkyl ketones
Alternative Parents
Substituents
  • Aryl alkyl ketone
  • Heteroaromatic compound
  • Furan
  • Oxacycle
  • Organoheterocyclic compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Industrial applicationBiological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point101.00 °C. @ 10.00 mm HgThe Good Scents Company Information System
Water Solubility0The Good Scents Company Information System
LogP2.048 (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 IDFDB019451
KNApSAcK IDNot Available
Chemspider ID201540
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound231325
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1048811
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .