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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:15:18 UTC

Update Date

2022-03-07 02:55:59 UTC

HMDB ID

HMDB0038907

Secondary Accession Numbers

HMDB38907

Metabolite Identification

Common Name

3-Methylbutyl decanoate

Description

3-Methylbutyl decanoate 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 decanoate.

Structure

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

HMDB0038907
     RDKit          3D
3-Methylbutyl decanoate
 47 46  0  0  0  0  0  0  0  0999 V2000
    6.4976    1.1847    0.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4285    1.5252   -0.8981 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9692    0.2328   -1.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3906   -0.6988   -0.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1887   -0.1284    0.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7201   -1.1819    1.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5220   -0.7101    1.9549 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3200   -0.3971    1.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2205   -1.5817    0.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4002   -1.0739   -0.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3015   -0.9821   -1.6573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5762   -0.7035    0.1791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7225   -0.2158   -0.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7169    0.1029    0.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0143    0.6430    0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7558    1.9027   -0.6488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7408   -0.4067   -0.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9804    0.7691    1.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1166    0.3957   -0.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0971    2.0943    0.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8414    2.1841   -1.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5706    2.0586   -0.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1706    0.4670   -2.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7895   -0.2862   -2.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1351   -0.9982    0.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0518   -1.6187   -1.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3775    0.0698   -0.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4555    0.8204    0.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5015   -2.1035    0.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5542   -1.3271    1.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7879    0.2056    2.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2264   -1.4571    2.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4823   -0.0857    1.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4544    0.4588    0.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5574   -1.9750   -0.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4805   -2.4243    1.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5543    0.6662   -1.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1154   -1.0387   -1.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9213   -0.7714    1.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2664    0.9143    1.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6391    0.8545    1.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7016    2.2335   -0.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9246    1.7229   -1.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3970    2.7165   -0.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6515   -0.2310   -1.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8264   -0.4365   -0.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2958   -1.3891   -0.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 17 46  1  0
 17 47  1  0
M  END


  Mrv0541 05061310442D          

 17 16  0  0  0  0            999 V2000
    5.0605   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0631   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3487   -3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2039   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9184   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6329   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3474   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0618   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7763   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6342   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9197   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3487   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4908   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4908   -3.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2052   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14  2  1  0  0  0  0
 14  3  1  0  0  0  0
 14 12  1  0  0  0  0
 15 11  1  0  0  0  0
 16 15  2  0  0  0  0
 17 13  1  0  0  0  0
 17 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038907

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCC(=O)OCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C15H30O2/c1-4-5-6-7-8-9-10-11-15(16)17-13-12-14(2)3/h14H,4-13H2,1-3H3

> <INCHI_KEY>
XDOGFYDZGUDBQY-UHFFFAOYSA-N

> <FORMULA>
C15H30O2

> <MOLECULAR_WEIGHT>
242.3975

> <EXACT_MASS>
242.224580204

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
31.805258071472934

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-methylbutyl decanoate

> <ALOGPS_LOGP>
5.87

> <JCHEM_LOGP>
5.345982954666668

> <ALOGPS_LOGS>
-5.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.032747581683913

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
72.6689

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.79e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methylbutyl decanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038907
     RDKit          3D
3-Methylbutyl decanoate
 47 46  0  0  0  0  0  0  0  0999 V2000
    6.4976    1.1847    0.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4285    1.5252   -0.8981 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9692    0.2328   -1.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3906   -0.6988   -0.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1887   -0.1284    0.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7201   -1.1819    1.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5220   -0.7101    1.9549 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3200   -0.3971    1.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2205   -1.5817    0.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4002   -1.0739   -0.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3015   -0.9821   -1.6573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5762   -0.7035    0.1791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7225   -0.2158   -0.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7169    0.1029    0.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0143    0.6430    0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7558    1.9027   -0.6488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7408   -0.4067   -0.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9804    0.7691    1.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1166    0.3957   -0.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0971    2.0943    0.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8414    2.1841   -1.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5706    2.0586   -0.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1706    0.4670   -2.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7895   -0.2862   -2.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1351   -0.9982    0.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0518   -1.6187   -1.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3775    0.0698   -0.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4555    0.8204    0.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5015   -2.1035    0.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5542   -1.3271    1.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7879    0.2056    2.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2264   -1.4571    2.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4823   -0.0857    1.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4544    0.4588    0.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5574   -1.9750   -0.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4805   -2.4243    1.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5543    0.6662   -1.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1154   -1.0387   -1.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9213   -0.7714    1.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2664    0.9143    1.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6391    0.8545    1.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7016    2.2335   -0.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9246    1.7229   -1.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3970    2.7165   -0.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6515   -0.2310   -1.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8264   -0.4365   -0.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2958   -1.3891   -0.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 17 46  1  0
 17 47  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       9.446  -4.565   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      28.118  -4.565   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      26.784  -6.875   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.780  -5.335   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.114  -4.565   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.447  -5.335   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.781  -4.565   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.115  -5.335   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.448  -4.565   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.782  -5.335   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      20.116  -4.565   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      25.451  -4.565   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      24.117  -5.335   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      26.784  -5.335   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      21.449  -5.335   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      21.449  -6.875   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      22.783  -4.565   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2   14                                                            
CONECT    3   14                                                            
CONECT    4    1    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   15                                                       
CONECT   12   13   14                                                       
CONECT   13   12   17                                                       
CONECT   14    2    3   12                                                  
CONECT   15   11   16   17                                                  
CONECT   16   15                                                            
CONECT   17   13   15                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   32    0
END

COMPND    HMDB0038907
HETATM    1  C1  UNL     1       6.498   1.185   0.137  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.429   1.525  -0.898  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.969   0.233  -1.510  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.391  -0.699  -0.496  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.189  -0.128   0.215  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.720  -1.182   1.205  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.522  -0.710   1.955  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.320  -0.397   1.132  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.220  -1.582   0.352  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.400  -1.074  -0.407  1.00  0.00           C  
HETATM   11  O1  UNL     1      -1.301  -0.982  -1.657  1.00  0.00           O  
HETATM   12  O2  UNL     1      -2.576  -0.704   0.179  1.00  0.00           O  
HETATM   13  C11 UNL     1      -3.722  -0.216  -0.498  1.00  0.00           C  
HETATM   14  C12 UNL     1      -4.717   0.103   0.632  1.00  0.00           C  
HETATM   15  C13 UNL     1      -6.014   0.643   0.113  1.00  0.00           C  
HETATM   16  C14 UNL     1      -5.756   1.903  -0.649  1.00  0.00           C  
HETATM   17  C15 UNL     1      -6.741  -0.407  -0.702  1.00  0.00           C  
HETATM   18  H1  UNL     1       5.980   0.769   1.026  1.00  0.00           H  
HETATM   19  H2  UNL     1       7.117   0.396  -0.311  1.00  0.00           H  
HETATM   20  H3  UNL     1       7.097   2.094   0.373  1.00  0.00           H  
HETATM   21  H4  UNL     1       5.841   2.184  -1.692  1.00  0.00           H  
HETATM   22  H5  UNL     1       4.571   2.059  -0.469  1.00  0.00           H  
HETATM   23  H6  UNL     1       4.171   0.467  -2.245  1.00  0.00           H  
HETATM   24  H7  UNL     1       5.790  -0.286  -2.031  1.00  0.00           H  
HETATM   25  H8  UNL     1       5.135  -0.998   0.285  1.00  0.00           H  
HETATM   26  H9  UNL     1       4.052  -1.619  -1.054  1.00  0.00           H  
HETATM   27  H10 UNL     1       2.378   0.070  -0.515  1.00  0.00           H  
HETATM   28  H11 UNL     1       3.456   0.820   0.709  1.00  0.00           H  
HETATM   29  H12 UNL     1       2.501  -2.104   0.662  1.00  0.00           H  
HETATM   30  H13 UNL     1       3.554  -1.327   1.929  1.00  0.00           H  
HETATM   31  H14 UNL     1       1.788   0.206   2.527  1.00  0.00           H  
HETATM   32  H15 UNL     1       1.226  -1.457   2.720  1.00  0.00           H  
HETATM   33  H16 UNL     1      -0.482  -0.086   1.869  1.00  0.00           H  
HETATM   34  H17 UNL     1       0.454   0.459   0.459  1.00  0.00           H  
HETATM   35  H18 UNL     1       0.557  -1.975  -0.336  1.00  0.00           H  
HETATM   36  H19 UNL     1      -0.480  -2.424   1.021  1.00  0.00           H  
HETATM   37  H20 UNL     1      -3.554   0.666  -1.112  1.00  0.00           H  
HETATM   38  H21 UNL     1      -4.115  -1.039  -1.131  1.00  0.00           H  
HETATM   39  H22 UNL     1      -4.921  -0.771   1.261  1.00  0.00           H  
HETATM   40  H23 UNL     1      -4.266   0.914   1.262  1.00  0.00           H  
HETATM   41  H24 UNL     1      -6.639   0.855   1.012  1.00  0.00           H  
HETATM   42  H25 UNL     1      -4.702   2.233  -0.527  1.00  0.00           H  
HETATM   43  H26 UNL     1      -5.925   1.723  -1.733  1.00  0.00           H  
HETATM   44  H27 UNL     1      -6.397   2.716  -0.238  1.00  0.00           H  
HETATM   45  H28 UNL     1      -6.651  -0.231  -1.779  1.00  0.00           H  
HETATM   46  H29 UNL     1      -7.826  -0.436  -0.452  1.00  0.00           H  
HETATM   47  H30 UNL     1      -6.296  -1.389  -0.450  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3   21   22
CONECT    3    4   23   24
CONECT    4    5   25   26
CONECT    5    6   27   28
CONECT    6    7   29   30
CONECT    7    8   31   32
CONECT    8    9   33   34
CONECT    9   10   35   36
CONECT   10   11   11   12
CONECT   12   13
CONECT   13   14   37   38
CONECT   14   15   39   40
CONECT   15   16   17   41
CONECT   16   42   43   44
CONECT   17   45   46   47
END

HMDB0038907
     RDKit          3D
3-Methylbutyl decanoate
 47 46  0  0  0  0  0  0  0  0999 V2000
    6.4976    1.1847    0.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4285    1.5252   -0.8981 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9692    0.2328   -1.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3906   -0.6988   -0.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1887   -0.1284    0.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7201   -1.1819    1.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5220   -0.7101    1.9549 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3200   -0.3971    1.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2205   -1.5817    0.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4002   -1.0739   -0.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3015   -0.9821   -1.6573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5762   -0.7035    0.1791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7225   -0.2158   -0.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7169    0.1029    0.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0143    0.6430    0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7558    1.9027   -0.6488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7408   -0.4067   -0.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9804    0.7691    1.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1166    0.3957   -0.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0971    2.0943    0.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8414    2.1841   -1.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5706    2.0586   -0.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1706    0.4670   -2.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7895   -0.2862   -2.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1351   -0.9982    0.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0518   -1.6187   -1.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3775    0.0698   -0.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4555    0.8204    0.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5015   -2.1035    0.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5542   -1.3271    1.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7879    0.2056    2.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2264   -1.4571    2.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4823   -0.0857    1.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4544    0.4588    0.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5574   -1.9750   -0.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4805   -2.4243    1.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5543    0.6662   -1.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1154   -1.0387   -1.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9213   -0.7714    1.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2664    0.9143    1.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6391    0.8545    1.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7016    2.2335   -0.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9246    1.7229   -1.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3970    2.7165   -0.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6515   -0.2310   -1.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8264   -0.4365   -0.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2958   -1.3891   -0.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 17 46  1  0
 17 47  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-Methylbutyl decanoic acid	Generator
3-Methylbuthyl ester pentadecanoic acid	HMDB
Decanoic acid, 3-methylbutyl ester	HMDB
iso-Amyl N-decanoate	HMDB
Isoamyl caprate	HMDB
Isoamyl decanoate	HMDB
Isopentyl decanoate	HMDB
Pentadecanoic acid, 3-methylbutyl ester	HMDB

Chemical Formula

C₁₅H₃₀O₂

Average Molecular Weight

242.3975

Monoisotopic Molecular Weight

242.224580204

IUPAC Name

3-methylbutyl decanoate

Traditional Name

3-methylbutyl decanoate

CAS Registry Number

2306-91-4

SMILES

CCCCCCCCCC(=O)OCCC(C)C

InChI Identifier

InChI=1S/C15H30O2/c1-4-5-6-7-8-9-10-11-15(16)17-13-12-14(2)3/h14H,4-13H2,1-3H3

InChI Key

XDOGFYDZGUDBQY-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
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Cytoplasm (HMDB: HMDB0038907)
Cell membrane (HMDB: HMDB0038907)

Biofluid or Excreta

Urine (HMDB: HMDB0038907)

Cellular substructure

Extracellular (HMDB: HMDB0038907)
Membrane (HMDB: HMDB0038907)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038907)

Source

Endogenous

Endogenous (HMDB: HMDB0038907)

Animal

Animal (HMDB: HMDB0038907)

Exogenous

Food

Food (HMDB: HMDB0038907)

Beverage

Fermented beverage

White wine (FooDB: FOOD00917)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0038907)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0038907)

Cellular process

Cell signaling (HMDB: HMDB0038907)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0038907)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0038907)

Nutrient

Nutrient (HMDB: HMDB0038907)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0038907)

Emulsifier (HMDB: HMDB0038907)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	286.00 to 287.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	0.13 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	6.234 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00058 g/L	ALOGPS
logP	5.87	ALOGPS
logP	5.35	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Basic)	-7	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	12	ChemAxon
Refractivity	72.67 m³·mol⁻¹	ChemAxon
Polarizability	31.81 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	163.217	31661259
DarkChem	[M-H]-	160.708	31661259
DeepCCS	[M+H]+	166.949	30932474
DeepCCS	[M-H]-	163.812	30932474
DeepCCS	[M-2H]-	200.511	30932474
DeepCCS	[M+Na]+	176.175	30932474
AllCCS	[M+H]+	167.5	32859911
AllCCS	[M+H-H2O]+	164.4	32859911
AllCCS	[M+NH4]+	170.5	32859911
AllCCS	[M+Na]+	171.3	32859911
AllCCS	[M-H]-	167.0	32859911
AllCCS	[M+Na-2H]-	168.4	32859911
AllCCS	[M+HCOO]-	170.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Methylbutyl decanoate	CCCCCCCCCC(=O)OCCC(C)C	1874.5	Standard polar	33892256
3-Methylbutyl decanoate	CCCCCCCCCC(=O)OCCC(C)C	1606.0	Standard non polar	33892256
3-Methylbutyl decanoate	CCCCCCCCCC(=O)OCCC(C)C	1679.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - 3-Methylbutyl decanoate EI-B (Non-derivatized)	splash10-00di-9000000000-8e85dfbed007816b0393	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 3-Methylbutyl decanoate CI-B (Non-derivatized)	splash10-0006-0290000000-318165704bcbc44f298c	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 3-Methylbutyl decanoate EI-B (Non-derivatized)	splash10-00di-9000000000-587d40b1493d6deab483	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 3-Methylbutyl decanoate EI-B (Non-derivatized)	splash10-00di-9000000000-8e85dfbed007816b0393	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 3-Methylbutyl decanoate CI-B (Non-derivatized)	splash10-0006-0290000000-318165704bcbc44f298c	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 3-Methylbutyl decanoate EI-B (Non-derivatized)	splash10-00di-9000000000-587d40b1493d6deab483	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Methylbutyl decanoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-05i0-9500000000-77523a2c3ee4d2bdb556	2016-09-22	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Methylbutyl decanoate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Methylbutyl decanoate 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 decanoate 10V, Positive-QTOF	splash10-0006-4590000000-34cc667b49fdc4caec20	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylbutyl decanoate 20V, Positive-QTOF	splash10-00di-9510000000-ab0a942d7cf842fa83c4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylbutyl decanoate 40V, Positive-QTOF	splash10-0abc-9100000000-210941c709bca9b87f85	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylbutyl decanoate 10V, Negative-QTOF	splash10-0f6x-3890000000-139700a36e656eff8c01	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylbutyl decanoate 20V, Negative-QTOF	splash10-0fk9-2910000000-ebd93a16d51c42c4da6d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylbutyl decanoate 40V, Negative-QTOF	splash10-0pbc-9600000000-21b5c511be9fbaf684ea	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylbutyl decanoate 10V, Positive-QTOF	splash10-052f-7690000000-5e065cda772320bba9ea	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylbutyl decanoate 20V, Positive-QTOF	splash10-05fr-9200000000-e7ec1e52c497b44d8bbe	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylbutyl decanoate 40V, Positive-QTOF	splash10-0006-9000000000-4fc053aa92af2a9392b0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylbutyl decanoate 10V, Negative-QTOF	splash10-0006-0290000000-35dfa0a9464d6012b11d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylbutyl decanoate 20V, Negative-QTOF	splash10-0006-2690000000-d3b2c96c2ca521db0f26	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylbutyl decanoate 40V, Negative-QTOF	splash10-0kor-5900000000-3ad1b72a1884849bf2e8	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
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

FDB018371

KNApSAcK ID

Not Available

Chemspider ID

67858

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

75320

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1001591

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 ]
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Showing metabocard for 3-Methylbutyl decanoate (HMDB0038907)

MOL for HMDB0038907 (3-Methylbutyl decanoate)

3D MOL for HMDB0038907 (3-Methylbutyl decanoate)

3D SDF for HMDB0038907 (3-Methylbutyl decanoate)

3D-SDF for HMDB0038907 (3-Methylbutyl decanoate)

PDB for HMDB0038907 (3-Methylbutyl decanoate)

3D PDB for HMDB0038907 (3-Methylbutyl decanoate)

SMILES for HMDB0038907 (3-Methylbutyl decanoate)

INCHI for HMDB0038907 (3-Methylbutyl decanoate)

Structure for HMDB0038907 (3-Methylbutyl decanoate)

3D Structure for HMDB0038907 (3-Methylbutyl decanoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra