Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:58:51 UTC

Update Date

2023-02-21 17:28:16 UTC

HMDB ID

HMDB0040439

Secondary Accession Numbers

HMDB40439

Metabolite Identification

Common Name

1-(2-Furanyl)-1-octanone

Description

1-(2-Furanyl)-1-octanone 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 very few articles have been published on 1-(2-Furanyl)-1-octanone.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0040439
     RDKit          3D
1-(2-Furanyl)-1-octanone
 32 32  0  0  0  0  0  0  0  0999 V2000
   -5.0494    0.6806   -0.8093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2958   -0.3754   -0.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8114   -0.3731   -0.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2343    0.9454    0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7530    1.0499   -0.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0489    0.0344    0.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5016    0.2429    0.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3863   -0.7229    0.8599 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9817   -1.6030    1.6360 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8196   -0.6202    0.6078 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4802    0.2952   -0.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8234    0.0303   -0.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9570   -1.0261    0.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7739   -1.3601    1.1096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4590    1.2282   -1.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4139    1.4543   -0.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9613    0.2747   -1.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6811   -1.3680   -0.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4404   -0.2748    1.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7254   -0.5103   -1.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3729   -1.2335    0.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3885    1.1186    1.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7896    1.7472   -0.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3672    2.0488   -0.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6071    0.8369   -1.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2046   -1.0063    0.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1277    0.1691    1.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5947    0.0530   -0.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8413    1.2689    0.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9618    1.0543   -0.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6103    0.5314   -0.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9019   -1.5107    0.9864 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  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 10  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  7 29  1  0
 11 30  1  0
 12 31  1  0
 13 32  1  0
M  END

HMDB0040439
     RDKit          3D
1-(2-Furanyl)-1-octanone
 32 32  0  0  0  0  0  0  0  0999 V2000
   -5.0494    0.6806   -0.8093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2958   -0.3754   -0.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8114   -0.3731   -0.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2343    0.9454    0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7530    1.0499   -0.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0489    0.0344    0.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5016    0.2429    0.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3863   -0.7229    0.8599 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9817   -1.6030    1.6360 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8196   -0.6202    0.6078 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4802    0.2952   -0.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8234    0.0303   -0.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9570   -1.0261    0.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7739   -1.3601    1.1096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4590    1.2282   -1.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4139    1.4543   -0.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9613    0.2747   -1.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6811   -1.3680   -0.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4404   -0.2748    1.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7254   -0.5103   -1.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3729   -1.2335    0.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3885    1.1186    1.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7896    1.7472   -0.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3672    2.0488   -0.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6071    0.8369   -1.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2046   -1.0063    0.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1277    0.1691    1.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5947    0.0530   -0.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8413    1.2689    0.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9618    1.0543   -0.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6103    0.5314   -0.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9019   -1.5107    0.9864 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  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 10  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  7 29  1  0
 11 30  1  0
 12 31  1  0
 13 32  1  0
M  END

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       9.506   4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.840   4.771   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.173   4.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.507   4.771   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.841   4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.174   4.771   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      22.613   3.483   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.508   4.001   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.582   4.627   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      21.843   2.149   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.842   4.771   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      20.175   4.001   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      18.842   6.311   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      20.337   2.469   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    8                                                       
CONECT    7    9   10                                                       
CONECT    8    6   11                                                       
CONECT    9    7   12                                                       
CONECT   10    7   14                                                       
CONECT   11    8   12   13                                                  
CONECT   12    9   11   14                                                  
CONECT   13   11                                                            
CONECT   14   10   12                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

COMPND    HMDB0040439
HETATM    1  C1  UNL     1      -5.049   0.681  -0.809  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.296  -0.375  -0.069  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.811  -0.373  -0.368  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.234   0.945   0.016  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.753   1.050  -0.243  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.049   0.034   0.505  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.502   0.243   0.163  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.386  -0.723   0.860  1.00  0.00           C  
HETATM    9  O1  UNL     1       1.982  -1.603   1.636  1.00  0.00           O  
HETATM   10  C9  UNL     1       3.820  -0.620   0.608  1.00  0.00           C  
HETATM   11  C10 UNL     1       4.480   0.295  -0.227  1.00  0.00           C  
HETATM   12  C11 UNL     1       5.823   0.030  -0.164  1.00  0.00           C  
HETATM   13  C12 UNL     1       5.957  -1.026   0.695  1.00  0.00           C  
HETATM   14  O2  UNL     1       4.774  -1.360   1.110  1.00  0.00           O  
HETATM   15  H1  UNL     1      -4.459   1.228  -1.559  1.00  0.00           H  
HETATM   16  H2  UNL     1      -5.414   1.454  -0.073  1.00  0.00           H  
HETATM   17  H3  UNL     1      -5.961   0.275  -1.313  1.00  0.00           H  
HETATM   18  H4  UNL     1      -4.681  -1.368  -0.406  1.00  0.00           H  
HETATM   19  H5  UNL     1      -4.440  -0.275   1.035  1.00  0.00           H  
HETATM   20  H6  UNL     1      -2.725  -0.510  -1.480  1.00  0.00           H  
HETATM   21  H7  UNL     1      -2.373  -1.233   0.132  1.00  0.00           H  
HETATM   22  H8  UNL     1      -2.388   1.119   1.104  1.00  0.00           H  
HETATM   23  H9  UNL     1      -2.790   1.747  -0.508  1.00  0.00           H  
HETATM   24  H10 UNL     1      -0.367   2.049  -0.018  1.00  0.00           H  
HETATM   25  H11 UNL     1      -0.607   0.837  -1.340  1.00  0.00           H  
HETATM   26  H12 UNL     1      -0.205  -1.006   0.224  1.00  0.00           H  
HETATM   27  H13 UNL     1      -0.128   0.169   1.588  1.00  0.00           H  
HETATM   28  H14 UNL     1       1.595   0.053  -0.943  1.00  0.00           H  
HETATM   29  H15 UNL     1       1.841   1.269   0.327  1.00  0.00           H  
HETATM   30  H16 UNL     1       3.962   1.054  -0.796  1.00  0.00           H  
HETATM   31  H17 UNL     1       6.610   0.531  -0.671  1.00  0.00           H  
HETATM   32  H18 UNL     1       6.902  -1.511   0.986  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3   18   19
CONECT    3    4   20   21
CONECT    4    5   22   23
CONECT    5    6   24   25
CONECT    6    7   26   27
CONECT    7    8   28   29
CONECT    8    9    9   10
CONECT   10   11   11   14
CONECT   11   12   30
CONECT   12   13   13   31
CONECT   13   14   32
END

HMDB0040439
     RDKit          3D
1-(2-Furanyl)-1-octanone
 32 32  0  0  0  0  0  0  0  0999 V2000
   -5.0494    0.6806   -0.8093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2958   -0.3754   -0.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8114   -0.3731   -0.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2343    0.9454    0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7530    1.0499   -0.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0489    0.0344    0.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5016    0.2429    0.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3863   -0.7229    0.8599 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9817   -1.6030    1.6360 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8196   -0.6202    0.6078 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4802    0.2952   -0.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8234    0.0303   -0.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9570   -1.0261    0.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7739   -1.3601    1.1096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4590    1.2282   -1.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4139    1.4543   -0.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9613    0.2747   -1.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6811   -1.3680   -0.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4404   -0.2748    1.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7254   -0.5103   -1.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3729   -1.2335    0.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3885    1.1186    1.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7896    1.7472   -0.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3672    2.0488   -0.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6071    0.8369   -1.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2046   -1.0063    0.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1277    0.1691    1.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5947    0.0530   -0.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8413    1.2689    0.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9618    1.0543   -0.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6103    0.5314   -0.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9019   -1.5107    0.9864 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  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 10  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  7 29  1  0
 11 30  1  0
 12 31  1  0
 13 32  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-(2-Furyl)-1-octanone	HMDB
2-Octanoylfuran	HMDB
Furan, 2-octanoyl	HMDB

Chemical Formula

C₁₂H₁₈O₂

Average Molecular Weight

194.2701

Monoisotopic Molecular Weight

194.13067982

IUPAC Name

1-(furan-2-yl)octan-1-one

Traditional Name

1-(furan-2-yl)octan-1-one

CAS Registry Number

5456-77-9

SMILES

CCCCCCCC(=O)C1=CC=CO1

InChI Identifier

InChI=1S/C12H18O2/c1-2-3-4-5-6-8-11(13)12-9-7-10-14-12/h7,9-10H,2-6,8H2,1H3

InChI Key

OQMUCISCOICEGC-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.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Aryl alkyl ketones

Alternative Parents

Substituents

Aryl alkyl ketone
Heteroaromatic compound
Furan
Oxacycle
Organoheterocyclic compound
Organic oxide
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0040439)
Cell membrane (HMDB: HMDB0040439)

Source

Exogenous

Food

Food (HMDB: HMDB0040439)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0040439)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.032 g/L	ALOGPS
logP	3.84	ALOGPS
logP	3.51	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	15.42	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	30.21 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	56.48 m³·mol⁻¹	ChemAxon
Polarizability	23.08 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	148.084	31661259
DarkChem	[M-H]-	144.182	31661259
DeepCCS	[M+H]+	155.684	30932474
DeepCCS	[M-H]-	151.897	30932474
DeepCCS	[M-2H]-	189.533	30932474
DeepCCS	[M+Na]+	164.918	30932474
AllCCS	[M+H]+	146.9	32859911
AllCCS	[M+H-H2O]+	142.8	32859911
AllCCS	[M+NH4]+	150.7	32859911
AllCCS	[M+Na]+	151.8	32859911
AllCCS	[M-H]-	151.6	32859911
AllCCS	[M+Na-2H]-	152.5	32859911
AllCCS	[M+HCOO]-	153.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-(2-Furanyl)-1-octanone	CCCCCCCC(=O)C1=CC=CO1	2059.0	Standard polar	33892256
1-(2-Furanyl)-1-octanone	CCCCCCCC(=O)C1=CC=CO1	1493.5	Standard non polar	33892256
1-(2-Furanyl)-1-octanone	CCCCCCCC(=O)C1=CC=CO1	1563.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - 1-(2-Furanyl)-1-octanone EI-B (Non-derivatized)	splash10-03dj-9800000000-64d76a99517fe7df70f9	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 1-(2-Furanyl)-1-octanone EI-B (Non-derivatized)	splash10-03dj-9800000000-64d76a99517fe7df70f9	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(2-Furanyl)-1-octanone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-9000000000-ff49af12f16e56aaff27	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(2-Furanyl)-1-octanone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(2-Furanyl)-1-octanone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2-Furanyl)-1-octanone 10V, Positive-QTOF	splash10-0002-0900000000-3016d7ba0d6e662187b7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2-Furanyl)-1-octanone 20V, Positive-QTOF	splash10-0002-9400000000-ccca73331a045eac0035	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2-Furanyl)-1-octanone 40V, Positive-QTOF	splash10-052f-9000000000-ef8e2cae746c8fd06dd6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2-Furanyl)-1-octanone 10V, Negative-QTOF	splash10-0006-0900000000-f00e617a0025d9ea14a6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2-Furanyl)-1-octanone 20V, Negative-QTOF	splash10-00kf-4900000000-9a71f41f227d10313cbb	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2-Furanyl)-1-octanone 40V, Negative-QTOF	splash10-015i-9400000000-56a94b1b5e8e23848b9a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2-Furanyl)-1-octanone 10V, Negative-QTOF	splash10-0006-3900000000-b2b511caf826cc64178f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2-Furanyl)-1-octanone 20V, Negative-QTOF	splash10-014i-9300000000-ab87cfd8459b04683c8f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2-Furanyl)-1-octanone 40V, Negative-QTOF	splash10-014j-9000000000-e5809d927fdcacdfd83d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2-Furanyl)-1-octanone 10V, Positive-QTOF	splash10-0002-8900000000-d8317cbc11babe410ec2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2-Furanyl)-1-octanone 20V, Positive-QTOF	splash10-0a4j-9100000000-baf7e7f7964033fe25e0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2-Furanyl)-1-octanone 40V, Positive-QTOF	splash10-0uxv-9000000000-a617e697e6413ea588d8	2021-09-24	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB020184

KNApSAcK ID

Not Available

Chemspider ID

198965

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

228593

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 1-(2-Furanyl)-1-octanone (HMDB0040439)

MOL for HMDB0040439 (1-(2-Furanyl)-1-octanone)

3D MOL for HMDB0040439 (1-(2-Furanyl)-1-octanone)

3D SDF for HMDB0040439 (1-(2-Furanyl)-1-octanone)

3D-SDF for HMDB0040439 (1-(2-Furanyl)-1-octanone)

PDB for HMDB0040439 (1-(2-Furanyl)-1-octanone)

3D PDB for HMDB0040439 (1-(2-Furanyl)-1-octanone)

SMILES for HMDB0040439 (1-(2-Furanyl)-1-octanone)

INCHI for HMDB0040439 (1-(2-Furanyl)-1-octanone)

Structure for HMDB0040439 (1-(2-Furanyl)-1-octanone)

3D Structure for HMDB0040439 (1-(2-Furanyl)-1-octanone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra