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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:59:26 UTC

Update Date

2023-02-21 17:26:02 UTC

HMDB ID

HMDB0037734

Secondary Accession Numbers

HMDB37734

Metabolite Identification

Common Name

Isobutyl 2-furanpropionate

Description

Isobutyl 2-furanpropionate 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 significant number of articles have been published on Isobutyl 2-furanpropionate.

Structure

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

HMDB0037734
     RDKit          3D
Isobutyl 2-furanpropionate
 30 30  0  0  0  0  0  0  0  0999 V2000
    4.0708   -1.1604   -1.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3004   -0.1090   -0.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4048   -0.4579    1.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612   -0.1656   -0.8822 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711    0.7900   -0.1995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2833    0.8875   -0.4726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7477    0.0972   -1.3378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1441    1.8776    0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5724    1.8004   -0.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1930    0.4639    0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8625    0.1257    1.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2675   -1.1782    1.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8448   -1.5802   -0.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2220   -0.5657   -0.7554 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7426   -2.1467   -0.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7629   -1.1468   -2.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1687   -1.0113   -1.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7503    0.8777   -0.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3966   -0.2433    1.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2650   -1.5756    1.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5946    0.0156    1.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8312    0.0192   -1.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4832   -1.2004   -0.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0863    1.6921    1.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8051    2.9121    0.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2103    2.5461    0.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6054    1.9884   -1.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0185    0.7740    2.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8276   -1.7629    1.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0129   -2.5634   -0.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 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
  3 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 11 28  1  0
 12 29  1  0
 13 30  1  0
M  END

HMDB0037734
     RDKit          3D
Isobutyl 2-furanpropionate
 30 30  0  0  0  0  0  0  0  0999 V2000
    4.0708   -1.1604   -1.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3004   -0.1090   -0.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4048   -0.4579    1.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612   -0.1656   -0.8822 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711    0.7900   -0.1995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2833    0.8875   -0.4726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7477    0.0972   -1.3378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1441    1.8776    0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5724    1.8004   -0.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1930    0.4639    0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8625    0.1257    1.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2675   -1.1782    1.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8448   -1.5802   -0.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2220   -0.5657   -0.7554 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7426   -2.1467   -0.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7629   -1.1468   -2.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1687   -1.0113   -1.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7503    0.8777   -0.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3966   -0.2433    1.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2650   -1.5756    1.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5946    0.0156    1.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8312    0.0192   -1.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4832   -1.2004   -0.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0863    1.6921    1.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8051    2.9121    0.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2103    2.5461    0.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6054    1.9884   -1.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0185    0.7740    2.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8276   -1.7629    1.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0129   -2.5634   -0.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 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
  3 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 11 28  1  0
 12 29  1  0
 13 30  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      11.348   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.014   3.644   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.425   2.622   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.606   1.477   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.346   1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.680   2.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.345   3.955   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.681   1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.014   2.104   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.012   2.104   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.013   1.334   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       6.013  -0.206   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       1.852   3.635   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       7.347   2.104   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2    9                                                            
CONECT    3    4    7                                                       
CONECT    4    3   10                                                       
CONECT    5    6   10                                                       
CONECT    6    5   11                                                       
CONECT    7    3   13                                                       
CONECT    8    9   14                                                       
CONECT    9    1    2    8                                                  
CONECT   10    4    5   13                                                  
CONECT   11    6   12   14                                                  
CONECT   12   11                                                            
CONECT   13    7   10                                                       
CONECT   14    8   11                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

COMPND    HMDB0037734
HETATM    1  C1  UNL     1       4.071  -1.160  -1.220  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.300  -0.109  -0.442  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.405  -0.458   1.022  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.861  -0.166  -0.882  1.00  0.00           C  
HETATM    5  O1  UNL     1       1.071   0.790  -0.199  1.00  0.00           O  
HETATM    6  C5  UNL     1      -0.283   0.887  -0.473  1.00  0.00           C  
HETATM    7  O2  UNL     1      -0.748   0.097  -1.338  1.00  0.00           O  
HETATM    8  C6  UNL     1      -1.144   1.878   0.223  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.572   1.800  -0.225  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.193   0.464   0.028  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.862   0.126   1.206  1.00  0.00           C  
HETATM   12  C10 UNL     1      -4.268  -1.178   1.016  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.845  -1.580  -0.234  1.00  0.00           C  
HETATM   14  O3  UNL     1      -3.222  -0.566  -0.755  1.00  0.00           O  
HETATM   15  H1  UNL     1       3.743  -2.147  -0.804  1.00  0.00           H  
HETATM   16  H2  UNL     1       3.763  -1.147  -2.293  1.00  0.00           H  
HETATM   17  H3  UNL     1       5.169  -1.011  -1.100  1.00  0.00           H  
HETATM   18  H4  UNL     1       3.750   0.878  -0.673  1.00  0.00           H  
HETATM   19  H5  UNL     1       4.397  -0.243   1.428  1.00  0.00           H  
HETATM   20  H6  UNL     1       3.265  -1.576   1.099  1.00  0.00           H  
HETATM   21  H7  UNL     1       2.595   0.016   1.606  1.00  0.00           H  
HETATM   22  H8  UNL     1       1.831   0.019  -1.987  1.00  0.00           H  
HETATM   23  H9  UNL     1       1.483  -1.200  -0.651  1.00  0.00           H  
HETATM   24  H10 UNL     1      -1.086   1.692   1.326  1.00  0.00           H  
HETATM   25  H11 UNL     1      -0.805   2.912   0.074  1.00  0.00           H  
HETATM   26  H12 UNL     1      -3.210   2.546   0.290  1.00  0.00           H  
HETATM   27  H13 UNL     1      -2.605   1.988  -1.336  1.00  0.00           H  
HETATM   28  H14 UNL     1      -4.019   0.774   2.079  1.00  0.00           H  
HETATM   29  H15 UNL     1      -4.828  -1.763   1.755  1.00  0.00           H  
HETATM   30  H16 UNL     1      -4.013  -2.563  -0.676  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3    4   18
CONECT    3   19   20   21
CONECT    4    5   22   23
CONECT    5    6
CONECT    6    7    7    8
CONECT    8    9   24   25
CONECT    9   10   26   27
CONECT   10   11   11   14
CONECT   11   12   28
CONECT   12   13   13   29
CONECT   13   14   30
END

HMDB0037734
     RDKit          3D
Isobutyl 2-furanpropionate
 30 30  0  0  0  0  0  0  0  0999 V2000
    4.0708   -1.1604   -1.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3004   -0.1090   -0.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4048   -0.4579    1.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612   -0.1656   -0.8822 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711    0.7900   -0.1995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2833    0.8875   -0.4726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7477    0.0972   -1.3378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1441    1.8776    0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5724    1.8004   -0.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1930    0.4639    0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8625    0.1257    1.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2675   -1.1782    1.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8448   -1.5802   -0.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2220   -0.5657   -0.7554 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7426   -2.1467   -0.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7629   -1.1468   -2.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1687   -1.0113   -1.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7503    0.8777   -0.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3966   -0.2433    1.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2650   -1.5756    1.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5946    0.0156    1.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8312    0.0192   -1.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4832   -1.2004   -0.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0863    1.6921    1.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8051    2.9121    0.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2103    2.5461    0.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6054    1.9884   -1.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0185    0.7740    2.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8276   -1.7629    1.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0129   -2.5634   -0.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 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
  3 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 11 28  1  0
 12 29  1  0
 13 30  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Isobutyl 2-furanpropionic acid	Generator
FEMA 2198	HMDB

Chemical Formula

C₁₁H₁₆O₃

Average Molecular Weight

196.2429

Monoisotopic Molecular Weight

196.109944378

IUPAC Name

2-methylpropyl 3-(furan-2-yl)propanoate

Traditional Name

2-methylpropyl 3-(furan-2-yl)propanoate

CAS Registry Number

105-01-1

SMILES

CC(C)COC(=O)CCC1=CC=CO1

InChI Identifier

InChI=1S/C11H16O3/c1-9(2)8-14-11(12)6-5-10-4-3-7-13-10/h3-4,7,9H,5-6,8H2,1-2H3

InChI Key

SVDPTFHRRNUNRS-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.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty 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 Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Sweet

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0037734)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037734)

Source

Endogenous

Endogenous (HMDB: HMDB0037734)

Animal

Animal (HMDB: HMDB0037734)

Exogenous

Food

Food (HMDB: HMDB0037734)

Exogenous (HMDB: HMDB0037734)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0037734)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0037734)

Lipid metabolism pathway (HMDB: HMDB0037734)

Biochemical process

Lipid transport (HMDB: HMDB0037734)

Role

Biological role

Energy source (HMDB: HMDB0037734)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0037734)

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0037734)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	105.00 °C. @ 3.00 mm Hg	The Good Scents Company Information System
Water Solubility	0 slightly	The Good Scents Company Information System
LogP	2.878 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.15 g/L	ALOGPS
logP	2.87	ALOGPS
logP	2.35	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	39.44 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	53.02 m³·mol⁻¹	ChemAxon
Polarizability	22.04 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]+	145.755	31661259
DarkChem	[M-H]-	141.441	31661259
DeepCCS	[M+H]+	145.294	30932474
DeepCCS	[M-H]-	142.739	30932474
DeepCCS	[M-2H]-	178.823	30932474
DeepCCS	[M+Na]+	154.174	30932474
AllCCS	[M+H]+	143.6	32859911
AllCCS	[M+H-H2O]+	139.6	32859911
AllCCS	[M+NH4]+	147.3	32859911
AllCCS	[M+Na]+	148.3	32859911
AllCCS	[M-H]-	147.4	32859911
AllCCS	[M+Na-2H]-	148.2	32859911
AllCCS	[M+HCOO]-	149.2	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.	5.58 minutes	32390414
Predicted by Siyang on May 30, 2022	15.3362 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.45 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	23.8 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1904.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	507.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	186.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	291.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	154.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	567.5 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	725.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	108.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1254.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	471.4 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	1415.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	407.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	397.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	407.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	449.8 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	13.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Isobutyl 2-furanpropionate	CC(C)COC(=O)CCC1=CC=CO1	1823.6	Standard polar	33892256
Isobutyl 2-furanpropionate	CC(C)COC(=O)CCC1=CC=CO1	1287.4	Standard non polar	33892256
Isobutyl 2-furanpropionate	CC(C)COC(=O)CCC1=CC=CO1	1338.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Isobutyl 2-furanpropionate EI-B (Non-derivatized)	splash10-000x-9200000000-69355688cd3cbf9c4c7a	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Isobutyl 2-furanpropionate EI-B (Non-derivatized)	splash10-000x-9200000000-69355688cd3cbf9c4c7a	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isobutyl 2-furanpropionate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0597-9300000000-a2584f2a89246635fa76	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isobutyl 2-furanpropionate 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 - Isobutyl 2-furanpropionate 10V, Positive-QTOF	splash10-052b-6900000000-cc3c524d179a4af41738	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobutyl 2-furanpropionate 20V, Positive-QTOF	splash10-0a4i-9400000000-dfc7801a0ea29889d0e3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobutyl 2-furanpropionate 40V, Positive-QTOF	splash10-0a4i-9000000000-03cd7fc97ae41fc405ac	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobutyl 2-furanpropionate 10V, Negative-QTOF	splash10-006t-1900000000-1493478d0766e3bbe562	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobutyl 2-furanpropionate 20V, Negative-QTOF	splash10-00di-4900000000-fa363c64783ff569171f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobutyl 2-furanpropionate 40V, Negative-QTOF	splash10-05g3-9300000000-4eb3cba5626b02e2e956	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobutyl 2-furanpropionate 10V, Positive-QTOF	splash10-0a4j-9300000000-a99ce8907b497fabe255	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobutyl 2-furanpropionate 20V, Positive-QTOF	splash10-0002-9100000000-a7bcf052ba808131cc12	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobutyl 2-furanpropionate 40V, Positive-QTOF	splash10-0fsj-9000000000-c64d9d08a1f1d5938a47	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobutyl 2-furanpropionate 10V, Negative-QTOF	splash10-03dj-5900000000-d9bec17be9cef5f6da71	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobutyl 2-furanpropionate 20V, Negative-QTOF	splash10-00r2-9700000000-298f6fdfd374d2a76599	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobutyl 2-furanpropionate 40V, Negative-QTOF	splash10-00kf-9000000000-a0514a58bab752116b1f	2021-09-22	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

FDB016864

KNApSAcK ID

Not Available

Chemspider ID

7447

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

7733

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1013401

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
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 ]
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 ]
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 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Isobutyl 2-furanpropionate (HMDB0037734)

MOL for HMDB0037734 (Isobutyl 2-furanpropionate)

3D MOL for HMDB0037734 (Isobutyl 2-furanpropionate)

3D SDF for HMDB0037734 (Isobutyl 2-furanpropionate)

3D-SDF for HMDB0037734 (Isobutyl 2-furanpropionate)

PDB for HMDB0037734 (Isobutyl 2-furanpropionate)

3D PDB for HMDB0037734 (Isobutyl 2-furanpropionate)

SMILES for HMDB0037734 (Isobutyl 2-furanpropionate)

INCHI for HMDB0037734 (Isobutyl 2-furanpropionate)

Structure for HMDB0037734 (Isobutyl 2-furanpropionate)

3D Structure for HMDB0037734 (Isobutyl 2-furanpropionate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra