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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:59:32 UTC

Update Date

2022-03-07 02:55:29 UTC

HMDB ID

HMDB0037736

Secondary Accession Numbers

HMDB37736

Metabolite Identification

Common Name

3-Methylbutyl 2-furanbutanoate

Description

3-Methylbutyl 2-furanbutanoate 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 3-Methylbutyl 2-furanbutanoate.

Structure

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

HMDB0037736
     RDKit          3D
3-Methylbutyl 2-furanbutanoate
 36 36  0  0  0  0  0  0  0  0999 V2000
    5.0513    1.3306   -0.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9031    0.4812   -0.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3488   -0.7959    0.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0411    1.2360    0.8436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9050    0.2898    1.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1658   -0.0455    0.0778 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0775   -0.8850    0.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2504   -1.3536    1.2522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -1.2500   -1.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0518   -0.5975   -1.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9435   -0.9356    0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2410   -0.2029   -0.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3250   -0.2485    0.6830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3046    0.5745    0.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7697    1.0858   -1.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5508    0.6098   -1.1567 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6208    2.0720   -1.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7710    0.7362   -1.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5092    1.9396    0.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2892    0.2166   -1.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3420   -1.1417    0.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6358   -1.6338    0.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4233   -0.6097    1.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6639    2.1477    0.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6911    1.4364    1.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3376   -0.6282    1.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2857    0.7692    2.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7372   -2.3516   -1.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1558   -0.8991   -1.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8890    0.5044   -1.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5556   -0.8847   -2.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1394   -2.0374    0.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4943   -0.6878    1.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4439   -0.8104    1.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2936    0.7963    0.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2022    1.7727   -1.7341 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  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 12  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 11 32  1  0
 11 33  1  0
 13 34  1  0
 14 35  1  0
 15 36  1  0
M  END


  Mrv0541 05061309592D          

 16 16  0  0  0  0            999 V2000
    7.5083    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7939    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2276    1.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7926    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3244    0.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2215    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0794    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1849    2.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3649    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7939    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0781    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9360    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9360    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9919    1.9475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6505    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
  9  4  2  0  0  0  0
 10  8  1  0  0  0  0
 11  1  1  0  0  0  0
 11  2  1  0  0  0  0
 11  8  1  0  0  0  0
 12  5  1  0  0  0  0
 12  6  2  0  0  0  0
 13  7  1  0  0  0  0
 14 13  2  0  0  0  0
 15  9  1  0  0  0  0
 15 12  1  0  0  0  0
 16 10  1  0  0  0  0
 16 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037736

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CCOC(=O)CCCC1=CC=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C13H20O3/c1-11(2)8-10-16-13(14)7-3-5-12-6-4-9-15-12/h4,6,9,11H,3,5,7-8,10H2,1-2H3

> <INCHI_KEY>
RDRMEIURGDBOHW-UHFFFAOYSA-N

> <FORMULA>
C13H20O3

> <MOLECULAR_WEIGHT>
224.2961

> <EXACT_MASS>
224.141244506

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
26.10598968740199

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-methylbutyl 4-(furan-2-yl)butanoate

> <ALOGPS_LOGP>
3.67

> <JCHEM_LOGP>
3.161282786333332

> <ALOGPS_LOGS>
-3.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1963185420683726

> <JCHEM_POLAR_SURFACE_AREA>
39.44

> <JCHEM_REFRACTIVITY>
62.30380000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.45e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methylbutyl 4-(furan-2-yl)butanoate

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0037736
     RDKit          3D
3-Methylbutyl 2-furanbutanoate
 36 36  0  0  0  0  0  0  0  0999 V2000
    5.0513    1.3306   -0.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9031    0.4812   -0.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3488   -0.7959    0.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0411    1.2360    0.8436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9050    0.2898    1.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1658   -0.0455    0.0778 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0775   -0.8850    0.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2504   -1.3536    1.2522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -1.2500   -1.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0518   -0.5975   -1.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9435   -0.9356    0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2410   -0.2029   -0.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3250   -0.2485    0.6830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3046    0.5745    0.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7697    1.0858   -1.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5508    0.6098   -1.1567 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6208    2.0720   -1.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7710    0.7362   -1.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5092    1.9396    0.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2892    0.2166   -1.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3420   -1.1417    0.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6358   -1.6338    0.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4233   -0.6097    1.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6639    2.1477    0.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6911    1.4364    1.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3376   -0.6282    1.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2857    0.7692    2.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7372   -2.3516   -1.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1558   -0.8991   -1.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8890    0.5044   -1.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5556   -0.8847   -2.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1394   -2.0374    0.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4943   -0.6878    1.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4439   -0.8104    1.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2936    0.7963    0.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2022    1.7727   -1.7341 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  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 12  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 11 32  1  0
 11 33  1  0
 13 34  1  0
 14 35  1  0
 15 36  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      14.015   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.682   3.644   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.680   2.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.425   2.622   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       0.606   1.477   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.013   1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.348   1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.345   3.955   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.014   2.104   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.682   2.104   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.012   2.104   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.347   2.104   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       7.347   3.644   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       1.852   3.635   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       8.681   1.334   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2   11                                                            
CONECT    3    5    7                                                       
CONECT    4    6    9                                                       
CONECT    5    3   12                                                       
CONECT    6    4   12                                                       
CONECT    7    3   13                                                       
CONECT    8   10   11                                                       
CONECT    9    4   15                                                       
CONECT   10    8   16                                                       
CONECT   11    1    2    8                                                  
CONECT   12    5    6   15                                                  
CONECT   13    7   14   16                                                  
CONECT   14   13                                                            
CONECT   15    9   12                                                       
CONECT   16   10   13                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

COMPND    HMDB0037736
HETATM    1  C1  UNL     1       5.051   1.331  -0.617  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.903   0.481  -0.167  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.349  -0.796   0.510  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.041   1.236   0.844  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.905   0.290   1.237  1.00  0.00           C  
HETATM    6  O1  UNL     1       1.166  -0.046   0.078  1.00  0.00           O  
HETATM    7  C6  UNL     1       0.078  -0.885   0.131  1.00  0.00           C  
HETATM    8  O2  UNL     1      -0.250  -1.354   1.252  1.00  0.00           O  
HETATM    9  C7  UNL     1      -0.715  -1.250  -1.092  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.052  -0.597  -1.121  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.943  -0.936   0.027  1.00  0.00           C  
HETATM   12  C10 UNL     1      -4.241  -0.203  -0.154  1.00  0.00           C  
HETATM   13  C11 UNL     1      -5.325  -0.249   0.683  1.00  0.00           C  
HETATM   14  C12 UNL     1      -6.305   0.574   0.140  1.00  0.00           C  
HETATM   15  C13 UNL     1      -5.770   1.086  -1.008  1.00  0.00           C  
HETATM   16  O3  UNL     1      -4.551   0.610  -1.157  1.00  0.00           O  
HETATM   17  H1  UNL     1       4.621   2.072  -1.353  1.00  0.00           H  
HETATM   18  H2  UNL     1       5.771   0.736  -1.197  1.00  0.00           H  
HETATM   19  H3  UNL     1       5.509   1.940   0.186  1.00  0.00           H  
HETATM   20  H4  UNL     1       3.289   0.217  -1.051  1.00  0.00           H  
HETATM   21  H5  UNL     1       5.342  -1.142   0.158  1.00  0.00           H  
HETATM   22  H6  UNL     1       3.636  -1.634   0.307  1.00  0.00           H  
HETATM   23  H7  UNL     1       4.423  -0.610   1.587  1.00  0.00           H  
HETATM   24  H8  UNL     1       2.664   2.148   0.386  1.00  0.00           H  
HETATM   25  H9  UNL     1       3.691   1.436   1.720  1.00  0.00           H  
HETATM   26  H10 UNL     1       2.338  -0.628   1.707  1.00  0.00           H  
HETATM   27  H11 UNL     1       1.286   0.769   2.027  1.00  0.00           H  
HETATM   28  H12 UNL     1      -0.737  -2.352  -1.162  1.00  0.00           H  
HETATM   29  H13 UNL     1      -0.156  -0.899  -1.995  1.00  0.00           H  
HETATM   30  H14 UNL     1      -1.889   0.504  -1.114  1.00  0.00           H  
HETATM   31  H15 UNL     1      -2.556  -0.885  -2.051  1.00  0.00           H  
HETATM   32  H16 UNL     1      -3.139  -2.037   0.059  1.00  0.00           H  
HETATM   33  H17 UNL     1      -2.494  -0.688   1.020  1.00  0.00           H  
HETATM   34  H18 UNL     1      -5.444  -0.810   1.613  1.00  0.00           H  
HETATM   35  H19 UNL     1      -7.294   0.796   0.508  1.00  0.00           H  
HETATM   36  H20 UNL     1      -6.202   1.773  -1.734  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3    4   20
CONECT    3   21   22   23
CONECT    4    5   24   25
CONECT    5    6   26   27
CONECT    6    7
CONECT    7    8    8    9
CONECT    9   10   28   29
CONECT   10   11   30   31
CONECT   11   12   32   33
CONECT   12   13   13   16
CONECT   13   14   34
CONECT   14   15   15   35
CONECT   15   16   36
END

HMDB0037736
     RDKit          3D
3-Methylbutyl 2-furanbutanoate
 36 36  0  0  0  0  0  0  0  0999 V2000
    5.0513    1.3306   -0.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9031    0.4812   -0.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3488   -0.7959    0.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0411    1.2360    0.8436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9050    0.2898    1.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1658   -0.0455    0.0778 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0775   -0.8850    0.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2504   -1.3536    1.2522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -1.2500   -1.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0518   -0.5975   -1.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9435   -0.9356    0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2410   -0.2029   -0.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3250   -0.2485    0.6830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3046    0.5745    0.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7697    1.0858   -1.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5508    0.6098   -1.1567 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6208    2.0720   -1.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7710    0.7362   -1.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5092    1.9396    0.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2892    0.2166   -1.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3420   -1.1417    0.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6358   -1.6338    0.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4233   -0.6097    1.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6639    2.1477    0.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6911    1.4364    1.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3376   -0.6282    1.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2857    0.7692    2.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7372   -2.3516   -1.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1558   -0.8991   -1.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8890    0.5044   -1.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5556   -0.8847   -2.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1394   -2.0374    0.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4943   -0.6878    1.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4439   -0.8104    1.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2936    0.7963    0.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2022    1.7727   -1.7341 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  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 12  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 11 32  1  0
 11 33  1  0
 13 34  1  0
 14 35  1  0
 15 36  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-Methylbutyl 2-furanbutanoic acid	Generator
FEMA 2070	HMDB
Isoamyl 2-furylbutyrate	HMDB
3-Methylbutyl 4-(furan-2-yl)butanoic acid	Generator

Chemical Formula

C₁₃H₂₀O₃

Average Molecular Weight

224.2961

Monoisotopic Molecular Weight

224.141244506

IUPAC Name

3-methylbutyl 4-(furan-2-yl)butanoate

Traditional Name

3-methylbutyl 4-(furan-2-yl)butanoate

CAS Registry Number

7779-66-0

SMILES

CC(C)CCOC(=O)CCCC1=CC=CO1

InChI Identifier

InChI=1S/C13H20O3/c1-11(2)8-10-16-13(14)7-3-5-12-6-4-9-15-12/h4,6,9,11H,3,5,7-8,10H2,1-2H3

InChI Key

RDRMEIURGDBOHW-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

Cytoplasm (HMDB: HMDB0037736)
Cell membrane (HMDB: HMDB0037736)

Biofluid or Excreta

Urine (HMDB: HMDB0037736)

Cellular substructure

Membrane (HMDB: HMDB0037736)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037736)

Source

Endogenous

Endogenous (HMDB: HMDB0037736)

Animal

Animal (HMDB: HMDB0037736)

Exogenous

Food

Food (HMDB: HMDB0037736)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0037736)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0037736)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0037736)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0037736)

Nutrient

Nutrient (HMDB: HMDB0037736)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0037736)

Food and nutrition

Food additive

Flavoring agent

Flavoring agent (HMDB: HMDB0037736)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	263.00 to 265.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	6.63 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.044 g/L	ALOGPS
logP	3.67	ALOGPS
logP	3.16	ChemAxon
logS	-3.7	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	8	ChemAxon
Refractivity	62.3 m³·mol⁻¹	ChemAxon
Polarizability	26.11 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]+	154.34	31661259
DarkChem	[M-H]-	151.977	31661259
DeepCCS	[M+H]+	154.335	30932474
DeepCCS	[M-H]-	151.535	30932474
DeepCCS	[M-2H]-	187.523	30932474
DeepCCS	[M+Na]+	163.16	30932474
AllCCS	[M+H]+	152.9	32859911
AllCCS	[M+H-H2O]+	149.2	32859911
AllCCS	[M+NH4]+	156.3	32859911
AllCCS	[M+Na]+	157.3	32859911
AllCCS	[M-H]-	157.5	32859911
AllCCS	[M+Na-2H]-	158.3	32859911
AllCCS	[M+HCOO]-	159.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Methylbutyl 2-furanbutanoate	CC(C)CCOC(=O)CCCC1=CC=CO1	2007.5	Standard polar	33892256
3-Methylbutyl 2-furanbutanoate	CC(C)CCOC(=O)CCCC1=CC=CO1	1478.3	Standard non polar	33892256
3-Methylbutyl 2-furanbutanoate	CC(C)CCOC(=O)CCCC1=CC=CO1	1542.5	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 - 3-Methylbutyl 2-furanbutanoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a5l-9500000000-9c5b202e660345e80ebc	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Methylbutyl 2-furanbutanoate 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 - 3-Methylbutyl 2-furanbutanoate 10V, Positive-QTOF	splash10-004i-5490000000-3d8563bdbdccbd8ac659	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylbutyl 2-furanbutanoate 20V, Positive-QTOF	splash10-00di-9400000000-2a76cc83e2e67316a1cc	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylbutyl 2-furanbutanoate 40V, Positive-QTOF	splash10-0603-9000000000-75dcf07ede7dfe759456	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylbutyl 2-furanbutanoate 10V, Negative-QTOF	splash10-00dr-3890000000-80720c0d48058165b672	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylbutyl 2-furanbutanoate 20V, Negative-QTOF	splash10-0f79-4910000000-91b25992a3d7e2a3be81	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylbutyl 2-furanbutanoate 40V, Negative-QTOF	splash10-059i-9500000000-6457e2c8a6f34ef8a798	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylbutyl 2-furanbutanoate 10V, Negative-QTOF	splash10-00di-3190000000-1cf32ae18038f31e97e1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylbutyl 2-furanbutanoate 20V, Negative-QTOF	splash10-001i-9110000000-d69af1b9401913df83b0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylbutyl 2-furanbutanoate 40V, Negative-QTOF	splash10-053r-9000000000-040d5eb5320fc5c5ea12	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylbutyl 2-furanbutanoate 10V, Positive-QTOF	splash10-004r-9640000000-ac64748da10d2aabbecd	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylbutyl 2-furanbutanoate 20V, Positive-QTOF	splash10-0avj-9310000000-34aaf19ea7c710d46b53	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylbutyl 2-furanbutanoate 40V, Positive-QTOF	splash10-0api-9200000000-24d82147461ccd2af8d1	2021-09-23	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

FDB016866

KNApSAcK ID

Not Available

Chemspider ID

30777203

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

68968644

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1003501

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 3-Methylbutyl 2-furanbutanoate (HMDB0037736)

MOL for HMDB0037736 (3-Methylbutyl 2-furanbutanoate)

3D MOL for HMDB0037736 (3-Methylbutyl 2-furanbutanoate)

3D SDF for HMDB0037736 (3-Methylbutyl 2-furanbutanoate)

3D-SDF for HMDB0037736 (3-Methylbutyl 2-furanbutanoate)

PDB for HMDB0037736 (3-Methylbutyl 2-furanbutanoate)

3D PDB for HMDB0037736 (3-Methylbutyl 2-furanbutanoate)

SMILES for HMDB0037736 (3-Methylbutyl 2-furanbutanoate)

INCHI for HMDB0037736 (3-Methylbutyl 2-furanbutanoate)

Structure for HMDB0037736 (3-Methylbutyl 2-furanbutanoate)

3D Structure for HMDB0037736 (3-Methylbutyl 2-furanbutanoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra