Hmdb loader

Showing metabocard for 4-Ethyloctanoic acid (HMDB0036136)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:12:04 UTC
Update Date2023-02-21 17:25:06 UTC
HMDB IDHMDB0036136
Secondary Accession Numbers
  • HMDB36136
Metabolite Identification
Common Name4-Ethyloctanoic acid
Description4-Ethyloctanoic acid, also known as 4-ethyloctanoate, belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. Based on a literature review a small amount of articles have been published on 4-Ethyloctanoic acid.
Structure
Data?1677000306
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0036136 (4-Ethyloctanoic acid)


  Mrv0541 02241208452D          

 12 11  0  0  0  0            999 V2000
   -2.8594    0.0006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1446    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4297    0.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7148    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7148    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4297    0.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1446    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8594    0.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1446    1.2390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7161   -1.2390    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 10  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
Download

3D MOL for HMDB0036136 (4-Ethyloctanoic acid)

HMDB0036136
     RDKit          3D
4-Ethyloctanoic acid
 32 31  0  0  0  0  0  0  0  0999 V2000
    4.0909   -0.9133   -0.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1048    0.1507   -0.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6770   -0.3371   -0.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    0.7344    0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7374    0.3715   -0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5460    1.5807    0.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2292    2.7277   -0.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0794   -0.8628    0.7512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5183   -1.2604    0.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9579   -1.5340   -0.7206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2635   -0.6207   -1.5216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0383   -2.8400   -1.1595 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6655   -0.6252   -1.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8359   -0.9756    0.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6399   -1.9193   -0.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2180    0.4688    0.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2705    1.0363   -0.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5901   -1.2509    0.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5779   -0.6605   -1.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9086    1.6019   -0.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9643    1.1013    1.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9844    0.1698   -1.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6160    1.4367    0.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2221    1.8598    1.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4896    3.4254   -0.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1264    3.3314   -0.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7880    2.4286   -1.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8342   -0.6848    1.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5058   -1.7029    0.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6485   -2.1861    1.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2213   -0.5245    1.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4346   -3.5269   -0.7292 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
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
 12 32  1  0
M  END
Download

3D SDF for HMDB0036136 (4-Ethyloctanoic acid)


  Mrv0541 02241208452D          

 12 11  0  0  0  0            999 V2000
   -2.8594    0.0006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1446    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4297    0.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7148    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7148    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4297    0.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1446    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8594    0.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1446    1.2390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7161   -1.2390    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 10  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036136

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC(CC)CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H20O2/c1-3-5-6-9(4-2)7-8-10(11)12/h9H,3-8H2,1-2H3,(H,11,12)

> <INCHI_KEY>
PWKJMPFEQOHBAC-UHFFFAOYSA-N

> <FORMULA>
C10H20O2

> <MOLECULAR_WEIGHT>
172.2646

> <EXACT_MASS>
172.146329884

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
21.09603561052368

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-ethyloctanoic acid

> <ALOGPS_LOGP>
3.75

> <JCHEM_LOGP>
3.4316212189999993

> <ALOGPS_LOGS>
-3.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.258757354896565

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
49.4252

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.29e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-ethyloctanoic acid

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0036136 (4-Ethyloctanoic acid)

HMDB0036136
     RDKit          3D
4-Ethyloctanoic acid
 32 31  0  0  0  0  0  0  0  0999 V2000
    4.0909   -0.9133   -0.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1048    0.1507   -0.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6770   -0.3371   -0.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    0.7344    0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7374    0.3715   -0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5460    1.5807    0.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2292    2.7277   -0.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0794   -0.8628    0.7512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5183   -1.2604    0.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9579   -1.5340   -0.7206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2635   -0.6207   -1.5216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0383   -2.8400   -1.1595 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6655   -0.6252   -1.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8359   -0.9756    0.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6399   -1.9193   -0.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2180    0.4688    0.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2705    1.0363   -0.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5901   -1.2509    0.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5779   -0.6605   -1.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9086    1.6019   -0.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9643    1.1013    1.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9844    0.1698   -1.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6160    1.4367    0.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2221    1.8598    1.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4896    3.4254   -0.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1264    3.3314   -0.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7880    2.4286   -1.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8342   -0.6848    1.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5058   -1.7029    0.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6485   -2.1861    1.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2213   -0.5245    1.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4346   -3.5269   -0.7292 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
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
 12 32  1  0
M  END
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PDB for HMDB0036136 (4-Ethyloctanoic acid)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      -5.338   0.001   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -4.003   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.669   0.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.669   0.001   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.003   0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.338   0.001   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -4.003   2.313   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.000  -1.541   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.337  -2.313   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   11                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    2                                                            
CONECT   11    5   12                                                       
CONECT   12   11                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END
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3D PDB for HMDB0036136 (4-Ethyloctanoic acid)

COMPND    HMDB0036136
HETATM    1  C1  UNL     1       4.091  -0.913  -0.455  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.105   0.151  -0.107  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.677  -0.337  -0.256  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.698   0.734   0.095  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.737   0.371  -0.014  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.546   1.581   0.381  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.229   2.728  -0.536  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.079  -0.863   0.751  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.518  -1.260   0.665  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.958  -1.534  -0.721  1.00  0.00           C  
HETATM   11  O1  UNL     1      -3.264  -0.621  -1.522  1.00  0.00           O  
HETATM   12  O2  UNL     1      -3.038  -2.840  -1.159  1.00  0.00           O  
HETATM   13  H1  UNL     1       4.666  -0.625  -1.368  1.00  0.00           H  
HETATM   14  H2  UNL     1       4.836  -0.976   0.369  1.00  0.00           H  
HETATM   15  H3  UNL     1       3.640  -1.919  -0.565  1.00  0.00           H  
HETATM   16  H4  UNL     1       3.218   0.469   0.954  1.00  0.00           H  
HETATM   17  H5  UNL     1       3.270   1.036  -0.764  1.00  0.00           H  
HETATM   18  H6  UNL     1       1.590  -1.251   0.354  1.00  0.00           H  
HETATM   19  H7  UNL     1       1.578  -0.661  -1.315  1.00  0.00           H  
HETATM   20  H8  UNL     1       0.909   1.602  -0.584  1.00  0.00           H  
HETATM   21  H9  UNL     1       0.964   1.101   1.111  1.00  0.00           H  
HETATM   22  H10 UNL     1      -0.984   0.170  -1.089  1.00  0.00           H  
HETATM   23  H11 UNL     1      -2.616   1.437   0.405  1.00  0.00           H  
HETATM   24  H12 UNL     1      -1.222   1.860   1.418  1.00  0.00           H  
HETATM   25  H13 UNL     1      -0.490   3.425  -0.065  1.00  0.00           H  
HETATM   26  H14 UNL     1      -2.126   3.331  -0.737  1.00  0.00           H  
HETATM   27  H15 UNL     1      -0.788   2.429  -1.501  1.00  0.00           H  
HETATM   28  H16 UNL     1      -0.834  -0.685   1.814  1.00  0.00           H  
HETATM   29  H17 UNL     1      -0.506  -1.703   0.304  1.00  0.00           H  
HETATM   30  H18 UNL     1      -2.649  -2.186   1.260  1.00  0.00           H  
HETATM   31  H19 UNL     1      -3.221  -0.524   1.085  1.00  0.00           H  
HETATM   32  H20 UNL     1      -2.435  -3.527  -0.729  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3   16   17
CONECT    3    4   18   19
CONECT    4    5   20   21
CONECT    5    6    8   22
CONECT    6    7   23   24
CONECT    7   25   26   27
CONECT    8    9   28   29
CONECT    9   10   30   31
CONECT   10   11   11   12
CONECT   12   32
END
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SMILES for HMDB0036136 (4-Ethyloctanoic acid)

CCCCC(CC)CCC(O)=O
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INCHI for HMDB0036136 (4-Ethyloctanoic acid)

InChI=1S/C10H20O2/c1-3-5-6-9(4-2)7-8-10(11)12/h9H,3-8H2,1-2H3,(H,11,12)
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Synonyms
ValueSource
4-EthyloctanoateGenerator
FEMA 3800HMDB
Chemical FormulaC10H20O2
Average Molecular Weight172.2646
Monoisotopic Molecular Weight172.146329884
IUPAC Name4-ethyloctanoic acid
Traditional Name4-ethyloctanoic acid
CAS Registry Number16493-80-4
SMILES
CCCCC(CC)CCC(O)=O
InChI Identifier
InChI=1S/C10H20O2/c1-3-5-6-9(4-2)7-8-10(11)12/h9H,3-8H2,1-2H3,(H,11,12)
InChI KeyPWKJMPFEQOHBAC-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentMedium-chain fatty acids
Alternative Parents
Substituents
  • Medium-chain fatty acid
  • Branched fatty acid
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • 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 effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point110.00 °C. @ 1.00 mm HgThe Good Scents Company Information System
Water Solubility0The Good Scents Company Information System
LogP3.598 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.13 g/LALOGPS
logP3.75ALOGPS
logP3.43ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)5.26ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity49.43 m³·mol⁻¹ChemAxon
Polarizability21.1 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
DarkChem[M+H]+141.19931661259
DarkChem[M-H]-138.83831661259
DeepCCS[M+H]+140.85230932474
DeepCCS[M-H]-137.29730932474
DeepCCS[M-2H]-174.30230932474
DeepCCS[M+Na]+149.66230932474
AllCCS[M+H]+145.532859911
AllCCS[M+H-H2O]+141.632859911
AllCCS[M+NH4]+149.032859911
AllCCS[M+Na]+150.132859911
AllCCS[M-H]-145.232859911
AllCCS[M+Na-2H]-147.132859911
AllCCS[M+HCOO]-149.132859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
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, 2022.7.01 minutes32390414
Predicted by Siyang on May 30, 202216.367 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.21 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid28.9 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2224.3 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid511.7 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid193.2 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid308.2 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid402.4 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid734.6 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid698.2 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)136.9 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1392.9 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid474.1 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1510.3 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid484.6 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid412.2 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate510.2 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA437.5 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water30.1 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-Ethyloctanoic acidCCCCC(CC)CCC(O)=O2193.7Standard polar33892256
4-Ethyloctanoic acidCCCCC(CC)CCC(O)=O1289.8Standard non polar33892256
4-Ethyloctanoic acidCCCCC(CC)CCC(O)=O1332.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
4-Ethyloctanoic acid,1TMS,isomer #1CCCCC(CC)CCC(=O)O[Si](C)(C)C1382.5Semi standard non polar33892256
4-Ethyloctanoic acid,1TBDMS,isomer #1CCCCC(CC)CCC(=O)O[Si](C)(C)C(C)(C)C1608.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-Ethyloctanoic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-052e-9400000000-39456f38a22fa999c2e22017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Ethyloctanoic acid GC-MS (1 TMS) - 70eV, Positivesplash10-05ia-9310000000-58e06c93cedf931e30c22017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Ethyloctanoic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Ethyloctanoic acid 40V, Negative-QTOFsplash10-0udl-9000000000-bf91145da800a1f1ce582021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Ethyloctanoic acid 10V, Negative-QTOFsplash10-00di-0900000000-dfcc903bbb4504c08e062021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Ethyloctanoic acid 20V, Negative-QTOFsplash10-00di-0900000000-34f42a1ff620764942072021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethyloctanoic acid 10V, Positive-QTOFsplash10-05fr-1900000000-9155d6249f51eb4159702016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethyloctanoic acid 20V, Positive-QTOFsplash10-05di-5900000000-52ecfcd214864a939fde2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethyloctanoic acid 40V, Positive-QTOFsplash10-052f-9000000000-13d2b06d328a7ea0603e2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethyloctanoic acid 10V, Negative-QTOFsplash10-00di-0900000000-891c6d74346a35184a262016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethyloctanoic acid 20V, Negative-QTOFsplash10-00fr-1900000000-ef48d452ec5c422fa8cb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethyloctanoic acid 40V, Negative-QTOFsplash10-0a4i-9300000000-9364cd041fc818323a122016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethyloctanoic acid 10V, Positive-QTOFsplash10-0a4i-9200000000-1d1117e32939574622dc2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethyloctanoic acid 20V, Positive-QTOFsplash10-0a4i-9000000000-bb0bf26efb37ad5343102021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethyloctanoic acid 40V, Positive-QTOFsplash10-0a4l-9000000000-b75cb0e5595e7286ce302021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethyloctanoic acid 10V, Negative-QTOFsplash10-00di-0900000000-981f59621db466b148562021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethyloctanoic acid 20V, Negative-QTOFsplash10-00fr-3900000000-024ef8d4c7b32d36cb532021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethyloctanoic acid 40V, Negative-QTOFsplash10-054p-9400000000-802de7eccc7ba327991a2021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
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 IDFDB014985
KNApSAcK IDNot Available
Chemspider ID55713
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61840
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1515051
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. 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 ]
  3. 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 ]
  4. 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 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.