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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:59:29 UTC

Update Date

2023-02-21 17:26:02 UTC

HMDB ID

HMDB0037735

Secondary Accession Numbers

HMDB37735

Metabolite Identification

Common Name

Isoamyl 2-furonpropionate

Description

Isoamyl 2-furonpropionate 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 small amount of articles have been published on Isoamyl 2-furonpropionate.

Structure

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

HMDB0037735
     RDKit          3D
Isoamyl 2-furonpropionate
 33 33  0  0  0  0  0  0  0  0999 V2000
   -4.4244    0.9537   -0.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9206   -0.1310    0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3412   -1.4749   -0.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4429   -0.0724    0.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7189   -0.2052   -0.8221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3206   -0.1605   -0.6906 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3917    0.8842   -0.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2476    1.8941    0.2178 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8664    0.9137   -0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5196   -0.3426   -0.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9919   -0.1792   -0.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7285   -0.5298    0.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0360   -0.2068    0.5072 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0441    0.3338   -0.7588 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8256    0.3325   -1.2304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5450    0.9811   -0.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0687    1.9530   -0.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2445    0.7443   -1.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4860   -0.0335    1.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4510   -1.5064   -0.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9732   -1.5833   -1.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9281   -2.2491    0.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1670   -0.9371    1.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2154    0.8619    1.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9702   -1.2125   -1.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0701    0.5238   -1.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3248    1.7667   -0.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1622    1.0309    1.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2637   -0.4986   -1.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1781   -1.2501   -0.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3828   -0.9781    1.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9227   -0.3290    1.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8972    0.7062   -1.3009 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  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 11  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 12 31  1  0
 13 32  1  0
 14 33  1  0
M  END


  Mrv0541 05061309592D          

 15 15  0  0  0  0            999 V2000
    7.0958    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3814   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0744    1.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6264    0.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0945    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6669    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4869    1.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9524    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3814    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5235    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5235   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2938    1.6455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2380    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
  8  3  2  0  0  0  0
  9  7  1  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 10  7  1  0  0  0  0
 11  4  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13 12  2  0  0  0  0
 14  8  1  0  0  0  0
 14 11  1  0  0  0  0
 15  9  1  0  0  0  0
 15 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037735

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CCOC(=O)CCC1=CC=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C12H18O3/c1-10(2)7-9-15-12(13)6-5-11-4-3-8-14-11/h3-4,8,10H,5-7,9H2,1-2H3

> <INCHI_KEY>
ZVMWAVZRUZDYMV-UHFFFAOYSA-N

> <FORMULA>
C12H18O3

> <MOLECULAR_WEIGHT>
210.2695

> <EXACT_MASS>
210.125594442

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
24.15853998188505

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-methylbutyl 3-(furan-2-yl)propanoate

> <ALOGPS_LOGP>
3.25

> <JCHEM_LOGP>
2.7167141213333332

> <ALOGPS_LOGS>
-3.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2007531861914527

> <JCHEM_POLAR_SURFACE_AREA>
39.44

> <JCHEM_REFRACTIVITY>
57.70280000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methylbutyl 3-(furan-2-yl)propanoate

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0037735
     RDKit          3D
Isoamyl 2-furonpropionate
 33 33  0  0  0  0  0  0  0  0999 V2000
   -4.4244    0.9537   -0.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9206   -0.1310    0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3412   -1.4749   -0.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4429   -0.0724    0.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7189   -0.2052   -0.8221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3206   -0.1605   -0.6906 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3917    0.8842   -0.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2476    1.8941    0.2178 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8664    0.9137   -0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5196   -0.3426   -0.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9919   -0.1792   -0.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7285   -0.5298    0.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0360   -0.2068    0.5072 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0441    0.3338   -0.7588 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8256    0.3325   -1.2304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5450    0.9811   -0.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0687    1.9530   -0.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2445    0.7443   -1.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4860   -0.0335    1.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4510   -1.5064   -0.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9732   -1.5833   -1.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9281   -2.2491    0.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1670   -0.9371    1.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2154    0.8619    1.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9702   -1.2125   -1.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0701    0.5238   -1.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3248    1.7667   -0.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1622    1.0309    1.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2637   -0.4986   -1.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1781   -1.2501   -0.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3828   -0.9781    1.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9227   -0.3290    1.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8972    0.7062   -1.3009 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  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 11  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 12 31  1  0
 13 32  1  0
 14 33  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      13.245   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.912  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.139   2.058   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.169   0.914   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.910   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.243   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.578   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.909   3.392   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.244   0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.912   0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.576   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.577   0.770   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.577  -0.770   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       2.415   3.072   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       7.911   1.540   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   10                                                            
CONECT    3    4    8                                                       
CONECT    4    3   11                                                       
CONECT    5    6   11                                                       
CONECT    6    5   12                                                       
CONECT    7    9   10                                                       
CONECT    8    3   14                                                       
CONECT    9    7   15                                                       
CONECT   10    1    2    7                                                  
CONECT   11    4    5   14                                                  
CONECT   12    6   13   15                                                  
CONECT   13   12                                                            
CONECT   14    8   11                                                       
CONECT   15    9   12                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

COMPND    HMDB0037735
HETATM    1  C1  UNL     1      -4.424   0.954  -0.658  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.921  -0.131   0.245  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.341  -1.475  -0.329  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.443  -0.072   0.483  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.719  -0.205  -0.822  1.00  0.00           C  
HETATM    6  O1  UNL     1      -0.321  -0.160  -0.691  1.00  0.00           O  
HETATM    7  C6  UNL     1       0.392   0.884  -0.175  1.00  0.00           C  
HETATM    8  O2  UNL     1      -0.248   1.894   0.218  1.00  0.00           O  
HETATM    9  C7  UNL     1       1.866   0.914  -0.044  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.520  -0.343  -0.543  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.992  -0.179  -0.354  1.00  0.00           C  
HETATM   12  C10 UNL     1       4.729  -0.530   0.756  1.00  0.00           C  
HETATM   13  C11 UNL     1       6.036  -0.207   0.507  1.00  0.00           C  
HETATM   14  C12 UNL     1       6.044   0.334  -0.759  1.00  0.00           C  
HETATM   15  O3  UNL     1       4.826   0.333  -1.230  1.00  0.00           O  
HETATM   16  H1  UNL     1      -5.545   0.981  -0.542  1.00  0.00           H  
HETATM   17  H2  UNL     1      -4.069   1.953  -0.361  1.00  0.00           H  
HETATM   18  H3  UNL     1      -4.244   0.744  -1.737  1.00  0.00           H  
HETATM   19  H4  UNL     1      -4.486  -0.033   1.213  1.00  0.00           H  
HETATM   20  H5  UNL     1      -5.451  -1.506  -0.365  1.00  0.00           H  
HETATM   21  H6  UNL     1      -3.973  -1.583  -1.347  1.00  0.00           H  
HETATM   22  H7  UNL     1      -3.928  -2.249   0.380  1.00  0.00           H  
HETATM   23  H8  UNL     1      -2.167  -0.937   1.111  1.00  0.00           H  
HETATM   24  H9  UNL     1      -2.215   0.862   1.020  1.00  0.00           H  
HETATM   25  H10 UNL     1      -1.970  -1.213  -1.235  1.00  0.00           H  
HETATM   26  H11 UNL     1      -2.070   0.524  -1.590  1.00  0.00           H  
HETATM   27  H12 UNL     1       2.325   1.767  -0.579  1.00  0.00           H  
HETATM   28  H13 UNL     1       2.162   1.031   1.031  1.00  0.00           H  
HETATM   29  H14 UNL     1       2.264  -0.499  -1.621  1.00  0.00           H  
HETATM   30  H15 UNL     1       2.178  -1.250  -0.004  1.00  0.00           H  
HETATM   31  H16 UNL     1       4.383  -0.978   1.674  1.00  0.00           H  
HETATM   32  H17 UNL     1       6.923  -0.329   1.139  1.00  0.00           H  
HETATM   33  H18 UNL     1       6.897   0.706  -1.301  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3    4   19
CONECT    3   20   21   22
CONECT    4    5   23   24
CONECT    5    6   25   26
CONECT    6    7
CONECT    7    8    8    9
CONECT    9   10   27   28
CONECT   10   11   29   30
CONECT   11   12   12   15
CONECT   12   13   31
CONECT   13   14   14   32
CONECT   14   15   33
END

HMDB0037735
     RDKit          3D
Isoamyl 2-furonpropionate
 33 33  0  0  0  0  0  0  0  0999 V2000
   -4.4244    0.9537   -0.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9206   -0.1310    0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3412   -1.4749   -0.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4429   -0.0724    0.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7189   -0.2052   -0.8221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3206   -0.1605   -0.6906 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3917    0.8842   -0.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2476    1.8941    0.2178 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8664    0.9137   -0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5196   -0.3426   -0.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9919   -0.1792   -0.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7285   -0.5298    0.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0360   -0.2068    0.5072 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0441    0.3338   -0.7588 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8256    0.3325   -1.2304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5450    0.9811   -0.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0687    1.9530   -0.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2445    0.7443   -1.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4860   -0.0335    1.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4510   -1.5064   -0.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9732   -1.5833   -1.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9281   -2.2491    0.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1670   -0.9371    1.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2154    0.8619    1.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9702   -1.2125   -1.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0701    0.5238   -1.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3248    1.7667   -0.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1622    1.0309    1.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2637   -0.4986   -1.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1781   -1.2501   -0.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3828   -0.9781    1.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9227   -0.3290    1.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8972    0.7062   -1.3009 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  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 11  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 12 31  1  0
 13 32  1  0
 14 33  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Isoamyl 2-furonpropionic acid	Generator
FEMA 2071	HMDB
iso-Amyl furylpropionate	HMDB
Isopentyl 3-(2-furyl)propanoate	HMDB
Isoamyl 2-furanpropionic acid	Generator

Chemical Formula

C₁₂H₁₈O₃

Average Molecular Weight

210.2695

Monoisotopic Molecular Weight

210.125594442

IUPAC Name

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

Traditional Name

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

CAS Registry Number

7779-67-1

SMILES

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

InChI Identifier

InChI=1S/C12H18O3/c1-10(2)7-9-15-12(13)6-5-11-4-3-8-14-11/h3-4,8,10H,5-7,9H2,1-2H3

InChI Key

ZVMWAVZRUZDYMV-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

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0037735)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037735)

Source

Endogenous

Endogenous (HMDB: HMDB0037735)

Animal

Animal (HMDB: HMDB0037735)

Exogenous

Food

Food (HMDB: HMDB0037735)

Exogenous (HMDB: HMDB0037735)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0037735)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0037735)

Lipid metabolism pathway (HMDB: HMDB0037735)

Biochemical process

Lipid transport (HMDB: HMDB0037735)

Role

Biological role

Energy source (HMDB: HMDB0037735)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0037735)

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0037735)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	258.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	20.65 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	3.361 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.075 g/L	ALOGPS
logP	3.25	ALOGPS
logP	2.72	ChemAxon
logS	-3.4	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	7	ChemAxon
Refractivity	57.7 m³·mol⁻¹	ChemAxon
Polarizability	24.16 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]+	149.356	31661259
DarkChem	[M-H]-	146.522	31661259
DeepCCS	[M+H]+	150.568	30932474
DeepCCS	[M-H]-	148.195	30932474
DeepCCS	[M-2H]-	183.926	30932474
DeepCCS	[M+Na]+	159.322	30932474
AllCCS	[M+H]+	148.3	32859911
AllCCS	[M+H-H2O]+	144.5	32859911
AllCCS	[M+NH4]+	151.9	32859911
AllCCS	[M+Na]+	152.9	32859911
AllCCS	[M-H]-	152.6	32859911
AllCCS	[M+Na-2H]-	153.4	32859911
AllCCS	[M+HCOO]-	154.3	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.	6.35 minutes	32390414
Predicted by Siyang on May 30, 2022	16.0131 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.31 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	23.9 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2008.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	519.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	193.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	295.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	217.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	621.9 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	748.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	95.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1337.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	485.8 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	1470.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	428.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	410.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	389.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	444.3 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	9.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Isoamyl 2-furonpropionate	CC(C)CCOC(=O)CCC1=CC=CO1	1912.1	Standard polar	33892256
Isoamyl 2-furonpropionate	CC(C)CCOC(=O)CCC1=CC=CO1	1366.0	Standard non polar	33892256
Isoamyl 2-furonpropionate	CC(C)CCOC(=O)CCC1=CC=CO1	1436.9	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 - Isoamyl 2-furonpropionate GC-MS (Non-derivatized) - 70eV, Positive	splash10-006y-9200000000-f4a2a435084463e23edf	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoamyl 2-furonpropionate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoamyl 2-furonpropionate 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 - Isoamyl 2-furonpropionate 10V, Positive-QTOF	splash10-03k9-4690000000-573d5ad4a6fabe883c38	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoamyl 2-furonpropionate 20V, Positive-QTOF	splash10-00di-9400000000-476e13a364254e2188b6	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoamyl 2-furonpropionate 40V, Positive-QTOF	splash10-05fr-9100000000-7c6f8128cd525737abf5	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoamyl 2-furonpropionate 10V, Negative-QTOF	splash10-0ab9-4890000000-c5a3498dff9fdc829f3d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoamyl 2-furonpropionate 20V, Negative-QTOF	splash10-0079-4910000000-0b1c52917f2f25c76535	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoamyl 2-furonpropionate 40V, Negative-QTOF	splash10-0a4r-9400000000-5c2ce6b0e33d912b6add	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoamyl 2-furonpropionate 10V, Negative-QTOF	splash10-0a4i-9060000000-5b8906bc3cec169815e8	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoamyl 2-furonpropionate 20V, Negative-QTOF	splash10-06e9-9210000000-dcab7db6c5b78921e1a4	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoamyl 2-furonpropionate 40V, Negative-QTOF	splash10-014i-9200000000-eff3aba3c218272190a3	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoamyl 2-furonpropionate 10V, Positive-QTOF	splash10-03ka-9540000000-a1a05526f1b30e20b667	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoamyl 2-furonpropionate 20V, Positive-QTOF	splash10-0002-9100000000-58dc86984f32a64deb4a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoamyl 2-furonpropionate 40V, Positive-QTOF	splash10-001i-9000000000-61997b4c6f9bee80fd3c	2021-09-25	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

FDB016865

KNApSAcK ID

Not Available

Chemspider ID

468952

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

538506

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1003521

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 Isoamyl 2-furonpropionate (HMDB0037735)

MOL for HMDB0037735 (Isoamyl 2-furonpropionate)

3D MOL for HMDB0037735 (Isoamyl 2-furonpropionate)

3D SDF for HMDB0037735 (Isoamyl 2-furonpropionate)

3D-SDF for HMDB0037735 (Isoamyl 2-furonpropionate)

PDB for HMDB0037735 (Isoamyl 2-furonpropionate)

3D PDB for HMDB0037735 (Isoamyl 2-furonpropionate)

SMILES for HMDB0037735 (Isoamyl 2-furonpropionate)

INCHI for HMDB0037735 (Isoamyl 2-furonpropionate)

Structure for HMDB0037735 (Isoamyl 2-furonpropionate)

3D Structure for HMDB0037735 (Isoamyl 2-furonpropionate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra