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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:49:56 UTC

Update Date

2022-03-07 02:53:21 UTC

HMDB ID

HMDB0032463

Secondary Accession Numbers

HMDB32463

Metabolite Identification

Common Name

5-Pentyl-3h-furan-2-one

Description

5-Pentyl-3h-furan-2-one belongs to the class of organic compounds known as tetrahydrofurans. These are heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen. Based on a literature review very few articles have been published on 5-Pentyl-3h-furan-2-one.

Structure

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

HMDB0032463
     RDKit          3D
5-Pentyl-3h-furan-2-one
 31 31  0  0  0  0  0  0  0  0999 V2000
    4.4830   -0.7270    0.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1935   -0.0922    0.8327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3874    0.2485   -0.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0880    0.8888    0.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2735    0.0178    0.8789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9332   -0.3561    0.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8240   -1.1816    1.2479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1389   -0.8668    0.9332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1813   -1.3011    1.4697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0944    0.1073   -0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2780    1.5242    0.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6453    0.0161   -0.6886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6074   -1.0868   -1.7322 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7730   -1.5520    1.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3649   -1.1314   -0.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2524    0.0724    0.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6257   -0.7793    1.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3530    0.8366    1.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2561   -0.6620   -0.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9083    0.9918   -1.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5841    1.2943   -0.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3826    1.7765    0.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6481   -0.3565    1.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8047   -0.1479   -0.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7887    1.6261    1.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3314    1.8548    0.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7301    2.1768   -0.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3901    0.9785   -1.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2706   -0.7110   -2.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9438   -1.9213   -1.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6113   -1.5377   -1.8965 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
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12  6  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
 10 24  1  0
 11 25  1  0
 11 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
 13 30  1  0
 13 31  1  0
M  END

HMDB0032463
     RDKit          3D
5-Pentyl-3h-furan-2-one
 31 31  0  0  0  0  0  0  0  0999 V2000
    4.4830   -0.7270    0.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1935   -0.0922    0.8327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3874    0.2485   -0.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0880    0.8888    0.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2735    0.0178    0.8789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9332   -0.3561    0.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8240   -1.1816    1.2479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1389   -0.8668    0.9332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1813   -1.3011    1.4697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0944    0.1073   -0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2780    1.5242    0.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6453    0.0161   -0.6886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6074   -1.0868   -1.7322 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7730   -1.5520    1.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3649   -1.1314   -0.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2524    0.0724    0.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6257   -0.7793    1.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3530    0.8366    1.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2561   -0.6620   -0.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9083    0.9918   -1.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5841    1.2943   -0.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3826    1.7765    0.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6481   -0.3565    1.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8047   -0.1479   -0.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7887    1.6261    1.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3314    1.8548    0.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7301    2.1768   -0.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3901    0.9785   -1.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2706   -0.7110   -2.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9438   -1.9213   -1.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6113   -1.5377   -1.8965 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
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12  6  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
 10 24  1  0
 11 25  1  0
 11 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
 13 30  1  0
 13 31  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       7.609  -3.706   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.770   1.651   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.703  -2.460   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.172  -2.621   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.267  -1.375   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.735  -1.536   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.651   1.651   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       0.290  -0.290   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    8                                                            
CONECT    3    9                                                            
CONECT    4    1    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6   10                                                       
CONECT    8    2    9   10                                                  
CONECT    9    3    8   11                                                  
CONECT   10    7    8   13                                                  
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   10   11                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

COMPND    HMDB0032463
HETATM    1  C1  UNL     1       4.483  -0.727   0.422  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.193  -0.092   0.833  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.387   0.248  -0.402  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.088   0.889   0.030  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.273   0.018   0.879  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.933  -0.356   0.541  1.00  0.00           C  
HETATM    7  O1  UNL     1      -1.824  -1.182   1.248  1.00  0.00           O  
HETATM    8  C7  UNL     1      -3.139  -0.867   0.933  1.00  0.00           C  
HETATM    9  O2  UNL     1      -4.181  -1.301   1.470  1.00  0.00           O  
HETATM   10  C8  UNL     1      -3.094   0.107  -0.188  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.278   1.524   0.284  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.645   0.016  -0.689  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.607  -1.087  -1.732  1.00  0.00           C  
HETATM   14  H1  UNL     1       4.773  -1.552   1.102  1.00  0.00           H  
HETATM   15  H2  UNL     1       4.365  -1.131  -0.604  1.00  0.00           H  
HETATM   16  H3  UNL     1       5.252   0.072   0.370  1.00  0.00           H  
HETATM   17  H4  UNL     1       2.626  -0.779   1.486  1.00  0.00           H  
HETATM   18  H5  UNL     1       3.353   0.837   1.409  1.00  0.00           H  
HETATM   19  H6  UNL     1       2.256  -0.662  -0.989  1.00  0.00           H  
HETATM   20  H7  UNL     1       2.908   0.992  -1.040  1.00  0.00           H  
HETATM   21  H8  UNL     1       0.584   1.294  -0.842  1.00  0.00           H  
HETATM   22  H9  UNL     1       1.383   1.776   0.665  1.00  0.00           H  
HETATM   23  H10 UNL     1       0.648  -0.357   1.837  1.00  0.00           H  
HETATM   24  H11 UNL     1      -3.805  -0.148  -0.977  1.00  0.00           H  
HETATM   25  H12 UNL     1      -2.789   1.626   1.253  1.00  0.00           H  
HETATM   26  H13 UNL     1      -4.331   1.855   0.257  1.00  0.00           H  
HETATM   27  H14 UNL     1      -2.730   2.177  -0.445  1.00  0.00           H  
HETATM   28  H15 UNL     1      -1.390   0.978  -1.125  1.00  0.00           H  
HETATM   29  H16 UNL     1      -1.271  -0.711  -2.726  1.00  0.00           H  
HETATM   30  H17 UNL     1      -0.944  -1.921  -1.365  1.00  0.00           H  
HETATM   31  H18 UNL     1      -2.611  -1.538  -1.896  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   17   18
CONECT    3    4   19   20
CONECT    4    5   21   22
CONECT    5    6    6   23
CONECT    6    7   12
CONECT    7    8
CONECT    8    9    9   10
CONECT   10   11   12   24
CONECT   11   25   26   27
CONECT   12   13   28
CONECT   13   29   30   31
END

HMDB0032463
     RDKit          3D
5-Pentyl-3h-furan-2-one
 31 31  0  0  0  0  0  0  0  0999 V2000
    4.4830   -0.7270    0.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1935   -0.0922    0.8327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3874    0.2485   -0.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0880    0.8888    0.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2735    0.0178    0.8789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9332   -0.3561    0.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8240   -1.1816    1.2479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1389   -0.8668    0.9332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1813   -1.3011    1.4697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0944    0.1073   -0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2780    1.5242    0.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6453    0.0161   -0.6886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6074   -1.0868   -1.7322 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7730   -1.5520    1.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3649   -1.1314   -0.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2524    0.0724    0.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6257   -0.7793    1.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3530    0.8366    1.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2561   -0.6620   -0.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9083    0.9918   -1.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5841    1.2943   -0.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3826    1.7765    0.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6481   -0.3565    1.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8047   -0.1479   -0.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7887    1.6261    1.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3314    1.8548    0.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7301    2.1768   -0.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3901    0.9785   -1.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2706   -0.7110   -2.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9438   -1.9213   -1.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6113   -1.5377   -1.8965 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
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12  6  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
 10 24  1  0
 11 25  1  0
 11 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
 13 30  1  0
 13 31  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(5E)-3,4-Dimethyl-5-pentylidene-oxolan-2-one	HMDB
5-(1-Pentyl)-3H-furan-2-one	HMDB

Chemical Formula

C₁₁H₁₈O₂

Average Molecular Weight

182.2594

Monoisotopic Molecular Weight

182.13067982

IUPAC Name

(5E)-3,4-dimethyl-5-pentylideneoxolan-2-one

Traditional Name

(5E)-3,4-dimethyl-5-pentylideneoxolan-2-one

CAS Registry Number

51352-68-2

SMILES

CCCC\C=C1\OC(=O)C(C)C1C

InChI Identifier

InChI=1S/C11H18O2/c1-4-5-6-7-10-8(2)9(3)11(12)13-10/h7-9H,4-6H2,1-3H3/b10-7+

InChI Key

GKHOOSNEXYJMQR-JXMROGBWSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetrahydrofurans. These are heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Tetrahydrofurans

Sub Class

Not Available

Direct Parent

Tetrahydrofurans

Alternative Parents

Substituents

Tetrahydrofuran
Enol ester
Lactone
Carboxylic acid ester
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Cellular substructure

Membrane (HMDB: HMDB0032463)
Cell membrane (HMDB: HMDB0032463)

Source

Endogenous

Endogenous (HMDB: HMDB0032463)

Exogenous

Food

Food (HMDB: HMDB0032463)

Exogenous (HMDB: HMDB0032463)

Process

Not Available

Role

Not Available

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	0.48 g/L	ALOGPS
logP	4.08	ALOGPS
logP	3	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Basic)	-7.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	53.59 m³·mol⁻¹	ChemAxon
Polarizability	21.67 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]+	146.067	31661259
DarkChem	[M-H]-	143.162	31661259
DeepCCS	[M+H]+	149.244	30932474
DeepCCS	[M-H]-	146.366	30932474
DeepCCS	[M-2H]-	182.468	30932474
DeepCCS	[M+Na]+	158.006	30932474
AllCCS	[M+H]+	142.0	32859911
AllCCS	[M+H-H2O]+	137.8	32859911
AllCCS	[M+NH4]+	145.9	32859911
AllCCS	[M+Na]+	147.0	32859911
AllCCS	[M-H]-	147.6	32859911
AllCCS	[M+Na-2H]-	148.7	32859911
AllCCS	[M+HCOO]-	150.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	7.04 minutes	32390414
Predicted by Siyang on May 30, 2022	13.5562 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	0.59 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2150.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	370.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	154.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	215.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	110.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	713.0 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	573.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	92.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1142.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	464.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1252.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	316.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	385.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	425.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	440.5 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	31.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5-Pentyl-3h-furan-2-one	CCCC\C=C1\OC(=O)C(C)C1C	2107.5	Standard polar	33892256
5-Pentyl-3h-furan-2-one	CCCC\C=C1\OC(=O)C(C)C1C	1418.4	Standard non polar	33892256
5-Pentyl-3h-furan-2-one	CCCC\C=C1\OC(=O)C(C)C1C	1428.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Pentyl-3h-furan-2-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a6r-9400000000-0b9149b49c860e41af1a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Pentyl-3h-furan-2-one GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Pentyl-3h-furan-2-one 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 - 5-Pentyl-3h-furan-2-one 10V, Positive-QTOF	splash10-001i-2900000000-732c97ddb8f49e0216cc	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Pentyl-3h-furan-2-one 20V, Positive-QTOF	splash10-0a59-8900000000-780bd1233c33a52cb708	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Pentyl-3h-furan-2-one 40V, Positive-QTOF	splash10-0pvl-9000000000-ca6de220699ee449c7b6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Pentyl-3h-furan-2-one 10V, Negative-QTOF	splash10-001i-1900000000-598870246b16f046f539	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Pentyl-3h-furan-2-one 20V, Negative-QTOF	splash10-001r-1900000000-278682b21476a11e0baa	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Pentyl-3h-furan-2-one 40V, Negative-QTOF	splash10-06dr-9500000000-e4411207da00c0e22629	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Pentyl-3h-furan-2-one 10V, Negative-QTOF	splash10-001i-0900000000-a744a40af5086c023243	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Pentyl-3h-furan-2-one 20V, Negative-QTOF	splash10-001i-2900000000-5d8d2d6a808f9f641a9d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Pentyl-3h-furan-2-one 40V, Negative-QTOF	splash10-00ri-8900000000-ed069f03b2ea50cc3059	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Pentyl-3h-furan-2-one 10V, Positive-QTOF	splash10-001i-4900000000-927709bfb90b3cdadcc3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Pentyl-3h-furan-2-one 20V, Positive-QTOF	splash10-004i-9800000000-b173066e4f8c0720e125	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Pentyl-3h-furan-2-one 40V, Positive-QTOF	splash10-0a4l-9000000000-d91b9c8ce93f868e164a	2021-09-22	Wishart 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

FDB010041

KNApSAcK ID

C00035509

Chemspider ID

8031356

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9855656

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

(). EAFUS: Everything Added to Food in the United States.. .

Showing metabocard for 5-Pentyl-3h-furan-2-one (HMDB0032463)

MOL for HMDB0032463 (5-Pentyl-3h-furan-2-one)

3D MOL for HMDB0032463 (5-Pentyl-3h-furan-2-one)

3D SDF for HMDB0032463 (5-Pentyl-3h-furan-2-one)

3D-SDF for HMDB0032463 (5-Pentyl-3h-furan-2-one)

PDB for HMDB0032463 (5-Pentyl-3h-furan-2-one)

3D PDB for HMDB0032463 (5-Pentyl-3h-furan-2-one)

SMILES for HMDB0032463 (5-Pentyl-3h-furan-2-one)

INCHI for HMDB0032463 (5-Pentyl-3h-furan-2-one)

Structure for HMDB0032463 (5-Pentyl-3h-furan-2-one)

3D Structure for HMDB0032463 (5-Pentyl-3h-furan-2-one)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra