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Showing metabocard for Pentyl 2-furyl ketone (HMDB0032462)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:49:56 UTC
Update Date2023-02-21 17:22:13 UTC
HMDB IDHMDB0032462
Secondary Accession Numbers
  • HMDB32462
Metabolite Identification
Common NamePentyl 2-furyl ketone
DescriptionPentyl 2-furyl ketone, also known as 1-(2-furanyl)-1-hexanone or 2-furyl N-pentyl ketone, 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. Based on a literature review a significant number of articles have been published on Pentyl 2-furyl ketone.
Structure
Data?1677000133
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032462 (Pentyl 2-furyl ketone)

  Mrv0541 05061306312D          

 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
    5.2840    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
    9.4476    1.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7130    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
    7.4274    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
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 10  9  1  0  0  0  0
 11  9  2  0  0  0  0
 12  8  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0032462 (Pentyl 2-furyl ketone)

HMDB0032462
     RDKit          3D
Pentyl 2-furyl ketone
 26 26  0  0  0  0  0  0  0  0999 V2000
    3.3473   -0.1128   -0.9268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0002    0.3858   -1.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1330    0.7801   -0.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9201   -0.4127    0.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0885   -0.1841    1.8937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2715    0.2423    1.8103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7563    0.7728    2.8899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1795    0.1607    0.6886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0360   -0.3369   -0.5816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2267   -0.1572   -1.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0781    0.4490   -0.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4423    0.6169    0.7457 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3650   -1.2060   -0.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1370    0.0981   -1.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6386    0.3779    0.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4931   -0.4968   -1.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0364    1.1777   -2.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6953    1.5566    0.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2540    1.2772   -0.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9842   -0.5940    1.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7518   -1.3684    0.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1156   -1.1424    2.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6780    0.5948    2.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1292   -0.7949   -0.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4097   -0.4587   -2.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1086    0.7211   -0.5984 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  2  0
  6  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
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  9 24  1  0
 10 25  1  0
 11 26  1  0
M  END
Download

3D SDF for HMDB0032462 (Pentyl 2-furyl ketone)

  Mrv0541 05061306312D          

 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
    5.2840    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
    9.4476    1.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7130    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
    7.4274    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
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 10  9  1  0  0  0  0
 11  9  2  0  0  0  0
 12  8  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032462

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H14O2/c1-2-3-4-6-9(11)10-7-5-8-12-10/h5,7-8H,2-4,6H2,1H3

> <INCHI_KEY>
YUAYWSBSIJVIBS-UHFFFAOYSA-N

> <FORMULA>
C10H14O2

> <MOLECULAR_WEIGHT>
166.217

> <EXACT_MASS>
166.099379692

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.903973989155375

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.97

> <JCHEM_LOGP>
2.6253818206666666

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.423220205181334

> <JCHEM_PKA_STRONGEST_BASIC>
-4.1791298485089445

> <JCHEM_POLAR_SURFACE_AREA>
30.21

> <JCHEM_REFRACTIVITY>
47.281600000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e-01 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0032462 (Pentyl 2-furyl ketone)

HMDB0032462
     RDKit          3D
Pentyl 2-furyl ketone
 26 26  0  0  0  0  0  0  0  0999 V2000
    3.3473   -0.1128   -0.9268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0002    0.3858   -1.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1330    0.7801   -0.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9201   -0.4127    0.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0885   -0.1841    1.8937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2715    0.2423    1.8103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7563    0.7728    2.8899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1795    0.1607    0.6886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0360   -0.3369   -0.5816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2267   -0.1572   -1.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0781    0.4490   -0.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4423    0.6169    0.7457 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3650   -1.2060   -0.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1370    0.0981   -1.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6386    0.3779    0.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4931   -0.4968   -1.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0364    1.1777   -2.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6953    1.5566    0.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2540    1.2772   -0.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9842   -0.5940    1.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7518   -1.3684    0.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1156   -1.1424    2.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6780    0.5948    2.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1292   -0.7949   -0.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4097   -0.4587   -2.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1086    0.7211   -0.5984 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  2  0
  6  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
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  9 24  1  0
 10 25  1  0
 11 26  1  0
M  END
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PDB for HMDB0032462 (Pentyl 2-furyl ketone)

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       9.863   2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.197   3.437   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.636   2.149   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.531   2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.605   3.294   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.866   0.816   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.864   3.437   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.198   2.667   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      13.864   4.977   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      15.359   1.136   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    6                                                       
CONECT    5    7    8                                                       
CONECT    6    4    9                                                       
CONECT    7    5   10                                                       
CONECT    8    5   12                                                       
CONECT    9    6   10   11                                                  
CONECT   10    7    9   12                                                  
CONECT   11    9                                                            
CONECT   12    8   10                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0032462 (Pentyl 2-furyl ketone)

COMPND    HMDB0032462
HETATM    1  C1  UNL     1       3.347  -0.113  -0.927  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.000   0.386  -1.396  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.133   0.780  -0.190  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.920  -0.413   0.695  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.088  -0.184   1.894  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.271   0.242   1.810  1.00  0.00           C  
HETATM    7  O1  UNL     1      -1.756   0.773   2.890  1.00  0.00           O  
HETATM    8  C7  UNL     1      -2.180   0.161   0.689  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.036  -0.337  -0.582  1.00  0.00           C  
HETATM   10  C9  UNL     1      -3.227  -0.157  -1.243  1.00  0.00           C  
HETATM   11  C10 UNL     1      -4.078   0.449  -0.358  1.00  0.00           C  
HETATM   12  O2  UNL     1      -3.442   0.617   0.746  1.00  0.00           O  
HETATM   13  H1  UNL     1       3.365  -1.206  -0.715  1.00  0.00           H  
HETATM   14  H2  UNL     1       4.137   0.098  -1.658  1.00  0.00           H  
HETATM   15  H3  UNL     1       3.639   0.378   0.048  1.00  0.00           H  
HETATM   16  H4  UNL     1       1.493  -0.497  -1.864  1.00  0.00           H  
HETATM   17  H5  UNL     1       2.036   1.178  -2.143  1.00  0.00           H  
HETATM   18  H6  UNL     1       1.695   1.557   0.419  1.00  0.00           H  
HETATM   19  H7  UNL     1       0.254   1.277  -0.560  1.00  0.00           H  
HETATM   20  H8  UNL     1       1.984  -0.594   1.130  1.00  0.00           H  
HETATM   21  H9  UNL     1       0.752  -1.368   0.165  1.00  0.00           H  
HETATM   22  H10 UNL     1       0.116  -1.142   2.500  1.00  0.00           H  
HETATM   23  H11 UNL     1       0.678   0.595   2.510  1.00  0.00           H  
HETATM   24  H12 UNL     1      -1.129  -0.795  -0.982  1.00  0.00           H  
HETATM   25  H13 UNL     1      -3.410  -0.459  -2.278  1.00  0.00           H  
HETATM   26  H14 UNL     1      -5.109   0.721  -0.598  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3   16   17
CONECT    3    4   18   19
CONECT    4    5   20   21
CONECT    5    6   22   23
CONECT    6    7    7    8
CONECT    8    9    9   12
CONECT    9   10   24
CONECT   10   11   11   25
CONECT   11   12   26
END
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SMILES for HMDB0032462 (Pentyl 2-furyl ketone)

CCCCCC(=O)C1=CC=CO1
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INCHI for HMDB0032462 (Pentyl 2-furyl ketone)

InChI=1S/C10H14O2/c1-2-3-4-6-9(11)10-7-5-8-12-10/h5,7-8H,2-4,6H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-(2-Furanyl)-1-hexanoneHMDB
1-(2-Furyl)-1-hexanoneHMDB
1-(2-Furyl)hexanoneHMDB
2-Furyl N-pentyl ketoneHMDB
2-Furyl pentyl ketoneHMDB
2-HexanoylfuranHMDB
Furan, 2-hexanoylHMDB
N-Tosyl-L-phenylalanyl chloromethyl ketoneHMDB
Tos-phe-CH2CLHMDB
TPCKHMDB
Chemical FormulaC10H14O2
Average Molecular Weight166.217
Monoisotopic Molecular Weight166.099379692
IUPAC Name1-(furan-2-yl)hexan-1-one
Traditional Name1-(furan-2-yl)hexan-1-one
CAS Registry Number14360-50-0
SMILES
CCCCCC(=O)C1=CC=CO1
InChI Identifier
InChI=1S/C10H14O2/c1-2-3-4-6-9(11)10-7-5-8-12-10/h5,7-8H,2-4,6H2,1H3
InChI KeyYUAYWSBSIJVIBS-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 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 Locations
  • 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 IDFDB010040
KNApSAcK IDC00059937
Chemspider ID55631
KEGG Compound IDC02088
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61738
PDB IDNot Available
ChEBI ID9642
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