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Showing metabocard for Isohexyl isocaproate (HMDB0302465)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 17:59:37 UTC
Update Date2021-09-23 17:59:37 UTC
HMDB IDHMDB0302465
Secondary Accession NumbersNone
Metabolite Identification
Common NameIsohexyl isocaproate
DescriptionIsohexyl isocaproate is a member of the class of compounds known as fatty acid esters. Fatty acid esters are carboxylic ester derivatives of a fatty acid. Isohexyl isocaproate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Isohexyl isocaproate can be found in a number of food items such as pepper (c. frutescens), orange bell pepper, pepper (c. annuum), and yellow bell pepper, which makes isohexyl isocaproate a potential biomarker for the consumption of these food products.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302465 (Isohexyl isocaproate)


  Mrv1533004231523432D          

 14 13  0  0  0  0            999 V2000
    4.2355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
Download

3D MOL for HMDB0302465 (Isohexyl isocaproate)

HMDB0302465
     RDKit          3D
Isohexyl isocaproate
 38 37  0  0  0  0  0  0  0  0999 V2000
    3.5992   -2.0699    0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2813   -0.7326    0.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5596    0.0370    0.9588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5326    0.0894   -0.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2022    1.4482    0.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4597    2.2489   -0.8372 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2873    1.5766   -1.1910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7110    1.2892   -0.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5948    1.6355    0.9070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9393    0.5653   -0.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8535    0.3901    0.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0863   -0.3515   -0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0209   -0.5443    1.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6136   -1.6472   -0.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7489   -2.7550    0.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6013   -1.9709   -1.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5721   -2.4689    0.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6291   -0.8110    1.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4247   -0.6479    1.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7764    0.7879    0.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3973    0.5992    1.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6419   -0.4019   -0.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2463    0.2335   -1.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6767    1.3201    1.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1475    1.9993    0.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2757    3.2834   -0.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0636    2.3747   -1.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4451    1.0909   -1.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6359   -0.4480   -1.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1265    1.3917    0.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3055   -0.2312    1.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6085    0.2180   -0.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5100   -1.1111    1.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9972   -0.9498    0.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2065    0.4755    1.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7049   -2.0532   -0.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3550   -1.4327   -1.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4091   -2.4272   -0.6862 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  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  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
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
 10 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 14 38  1  0
M  END
Download

3D SDF for HMDB0302465 (Isohexyl isocaproate)


  Mrv1533004231523432D          

 14 13  0  0  0  0            999 V2000
    4.2355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302465

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CCCOC(=O)CCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C12H24O2/c1-10(2)6-5-9-14-12(13)8-7-11(3)4/h10-11H,5-9H2,1-4H3

> <INCHI_KEY>
BQOKYGYERMXUDU-UHFFFAOYSA-N

> <FORMULA>
C12H24O2

> <MOLECULAR_WEIGHT>
200.322

> <EXACT_MASS>
200.177630013

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
25.318125501152373

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-methylpentyl 4-methylpentanoate

> <ALOGPS_LOGP>
4.29

> <JCHEM_LOGP>
3.854727390999999

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.032833633985259

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
58.8135

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.34e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methylpentyl 4-methylpentanoate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0302465 (Isohexyl isocaproate)

HMDB0302465
     RDKit          3D
Isohexyl isocaproate
 38 37  0  0  0  0  0  0  0  0999 V2000
    3.5992   -2.0699    0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2813   -0.7326    0.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5596    0.0370    0.9588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5326    0.0894   -0.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2022    1.4482    0.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4597    2.2489   -0.8372 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2873    1.5766   -1.1910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7110    1.2892   -0.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5948    1.6355    0.9070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9393    0.5653   -0.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8535    0.3901    0.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0863   -0.3515   -0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0209   -0.5443    1.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6136   -1.6472   -0.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7489   -2.7550    0.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6013   -1.9709   -1.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5721   -2.4689    0.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6291   -0.8110    1.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4247   -0.6479    1.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7764    0.7879    0.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3973    0.5992    1.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6419   -0.4019   -0.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2463    0.2335   -1.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6767    1.3201    1.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1475    1.9993    0.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2757    3.2834   -0.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0636    2.3747   -1.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4451    1.0909   -1.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6359   -0.4480   -1.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1265    1.3917    0.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3055   -0.2312    1.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6085    0.2180   -0.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5100   -1.1111    1.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9972   -0.9498    0.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2065    0.4755    1.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7049   -2.0532   -0.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3550   -1.4327   -1.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4091   -2.4272   -0.6862 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  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  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
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
 10 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 14 38  1  0
M  END
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PDB for HMDB0302465 (Isohexyl isocaproate)

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0       7.906   6.105   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.240   3.795   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.574   6.105   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.907   5.335   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.241   6.105   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      14.575   5.335   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      15.908   6.105   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      15.908   7.645   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      17.242   5.335   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.576   6.105   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      19.909   5.335   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      21.243   6.105   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      19.909   3.795   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END
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3D PDB for HMDB0302465 (Isohexyl isocaproate)

COMPND    HMDB0302465
HETATM    1  C1  UNL     1       3.599  -2.070   0.009  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.281  -0.733   0.621  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.560   0.037   0.959  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.533   0.089  -0.407  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.202   1.448   0.196  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.460   2.249  -0.837  1.00  0.00           C  
HETATM    7  O1  UNL     1       0.287   1.577  -1.191  1.00  0.00           O  
HETATM    8  C7  UNL     1      -0.711   1.289  -0.294  1.00  0.00           C  
HETATM    9  O2  UNL     1      -0.595   1.635   0.907  1.00  0.00           O  
HETATM   10  C8  UNL     1      -1.939   0.565  -0.735  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.854   0.390   0.455  1.00  0.00           C  
HETATM   12  C10 UNL     1      -4.086  -0.351  -0.051  1.00  0.00           C  
HETATM   13  C11 UNL     1      -5.021  -0.544   1.108  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.614  -1.647  -0.646  1.00  0.00           C  
HETATM   15  H1  UNL     1       2.749  -2.755   0.266  1.00  0.00           H  
HETATM   16  H2  UNL     1       3.601  -1.971  -1.095  1.00  0.00           H  
HETATM   17  H3  UNL     1       4.572  -2.469   0.362  1.00  0.00           H  
HETATM   18  H4  UNL     1       2.629  -0.811   1.519  1.00  0.00           H  
HETATM   19  H5  UNL     1       5.425  -0.648   1.010  1.00  0.00           H  
HETATM   20  H6  UNL     1       4.776   0.788   0.172  1.00  0.00           H  
HETATM   21  H7  UNL     1       4.397   0.599   1.913  1.00  0.00           H  
HETATM   22  H8  UNL     1       1.642  -0.402  -0.804  1.00  0.00           H  
HETATM   23  H9  UNL     1       3.246   0.233  -1.261  1.00  0.00           H  
HETATM   24  H10 UNL     1       1.677   1.320   1.150  1.00  0.00           H  
HETATM   25  H11 UNL     1       3.148   1.999   0.451  1.00  0.00           H  
HETATM   26  H12 UNL     1       1.276   3.283  -0.473  1.00  0.00           H  
HETATM   27  H13 UNL     1       2.064   2.375  -1.768  1.00  0.00           H  
HETATM   28  H14 UNL     1      -2.445   1.091  -1.569  1.00  0.00           H  
HETATM   29  H15 UNL     1      -1.636  -0.448  -1.068  1.00  0.00           H  
HETATM   30  H16 UNL     1      -3.127   1.392   0.851  1.00  0.00           H  
HETATM   31  H17 UNL     1      -2.306  -0.231   1.189  1.00  0.00           H  
HETATM   32  H18 UNL     1      -4.609   0.218  -0.832  1.00  0.00           H  
HETATM   33  H19 UNL     1      -4.510  -1.111   1.930  1.00  0.00           H  
HETATM   34  H20 UNL     1      -5.997  -0.950   0.839  1.00  0.00           H  
HETATM   35  H21 UNL     1      -5.207   0.475   1.541  1.00  0.00           H  
HETATM   36  H22 UNL     1      -2.705  -2.053  -0.172  1.00  0.00           H  
HETATM   37  H23 UNL     1      -3.355  -1.433  -1.719  1.00  0.00           H  
HETATM   38  H24 UNL     1      -4.409  -2.427  -0.686  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   24   25
CONECT    6    7   26   27
CONECT    7    8
CONECT    8    9    9   10
CONECT   10   11   28   29
CONECT   11   12   30   31
CONECT   12   13   14   32
CONECT   13   33   34   35
CONECT   14   36   37   38
END
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SMILES for HMDB0302465 (Isohexyl isocaproate)

CC(C)CCCOC(=O)CCC(C)C
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INCHI for HMDB0302465 (Isohexyl isocaproate)

InChI=1S/C12H24O2/c1-10(2)6-5-9-14-12(13)8-7-11(3)4/h10-11H,5-9H2,1-4H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
4-Methylpentyl 4-methylpentanoic acidGenerator
Isohexyl isocaproic acidGenerator
Chemical FormulaC12H24O2
Average Molecular Weight200.322
Monoisotopic Molecular Weight200.177630013
IUPAC Name4-methylpentyl 4-methylpentanoate
Traditional Name4-methylpentyl 4-methylpentanoate
CAS Registry NumberNot Available
SMILES
CC(C)CCCOC(=O)CCC(C)C
InChI Identifier
InChI=1S/C12H24O2/c1-10(2)6-5-9-14-12(13)8-7-11(3)4/h10-11H,5-9H2,1-4H3
InChI KeyBQOKYGYERMXUDU-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentFatty 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 FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP4.29ALOGPS
logP3.85ChemAxon
logS-3.9ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity58.81 m³·mol⁻¹ChemAxon
Polarizability25.32 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+152.42132859911
AllCCS[M+H-H2O]+148.99532859911
AllCCS[M+Na]+156.51732859911
AllCCS[M+NH4]+155.60232859911
AllCCS[M-H]-152.67132859911
AllCCS[M+Na-2H]-154.28432859911
AllCCS[M+HCOO]-156.14332859911
DeepCCS[M+H]+153.65230932474
DeepCCS[M-H]-150.94430932474
DeepCCS[M-2H]-186.93130932474
DeepCCS[M+Na]+162.53230932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isohexyl isocaproate 10V, Positive-QTOFsplash10-0udi-8490000000-c7ac8d2cf1597f7525602016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isohexyl isocaproate 20V, Positive-QTOFsplash10-000i-9100000000-3469348d3f69fb8327372016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isohexyl isocaproate 40V, Positive-QTOFsplash10-0ap0-9000000000-21e117bcaaa97511f00b2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isohexyl isocaproate 10V, Negative-QTOFsplash10-0002-5900000000-a29800416acfcdea0b942016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isohexyl isocaproate 20V, Negative-QTOFsplash10-00kb-7900000000-c93dc6dcda3dc743c6122016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isohexyl isocaproate 40V, Negative-QTOFsplash10-05mk-9100000000-471d3851ccedc92a68732016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isohexyl isocaproate 10V, Positive-QTOFsplash10-000i-9000000000-bfb99d0bd3789be50ef02021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isohexyl isocaproate 20V, Positive-QTOFsplash10-00s7-9000000000-f27251fa6218eb0977022021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isohexyl isocaproate 40V, Positive-QTOFsplash10-0536-9000000000-c453ee9f4fd2e7cd1b092021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isohexyl isocaproate 10V, Negative-QTOFsplash10-0002-4900000000-eb6a515123f1a596d5482021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isohexyl isocaproate 20V, Negative-QTOFsplash10-00kb-6900000000-a60ccdb85c5293384d9c2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isohexyl isocaproate 40V, Negative-QTOFsplash10-0002-9100000000-d4b789740537172017252021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB004667
KNApSAcK IDNot Available
Chemspider ID24607537
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound88168807
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available