Hmdb loader

Showing metabocard for Isobutyl enanthate (HMDB0034458)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:18:05 UTC
Update Date2023-02-21 17:24:16 UTC
HMDB IDHMDB0034458
Secondary Accession Numbers
  • HMDB34458
Metabolite Identification
Common NameIsobutyl enanthate
DescriptionIsobutyl enanthate 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 Isobutyl enanthate.
Structure
Data?1677000256
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0034458 (Isobutyl enanthate)


  Mrv0541 05061307502D          

 13 12  0  0  0  0            999 V2000
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    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
 10  2  1  0  0  0  0
 10  3  1  0  0  0  0
 10  9  1  0  0  0  0
 11  8  1  0  0  0  0
 12 11  2  0  0  0  0
 13  9  1  0  0  0  0
 13 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0034458 (Isobutyl enanthate)

HMDB0034458
     RDKit          3D
Isobutyl enanthate
 35 34  0  0  0  0  0  0  0  0999 V2000
   -5.6914    1.0032    0.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3708    0.3604   -0.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0147   -0.8074    0.6967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7266   -1.4350    0.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6182   -0.4311    0.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3061   -1.0878   -0.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7643   -0.0310   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5051    1.1307    0.3822 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0767   -0.3114   -0.3643 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0448    0.7089   -0.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3687    0.1036   -0.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7468   -1.0640    0.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3938    1.2226   -0.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3879    0.1431    0.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0680    1.6758   -0.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5286    1.5836    1.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5932    1.1552   -0.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4519    0.0858   -1.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9019   -0.5057    1.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8318   -1.5671    0.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4411   -2.3098    0.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8150   -1.7170   -0.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4456   -0.0960    1.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7482    0.4368   -0.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4679   -1.3685   -1.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0817   -1.9587    0.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7542    1.5655   -0.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1458    1.0858    0.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3354   -0.2235   -1.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8329   -1.2518    0.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3781   -0.9182    1.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2633   -1.9973   -0.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1825    1.8881   -1.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2738    1.8467    0.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4242    0.8249   -0.7512 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  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 13 35  1  0
M  END
Download

3D SDF for HMDB0034458 (Isobutyl enanthate)


  Mrv0541 05061307502D          

 13 12  0  0  0  0            999 V2000
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    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
 10  2  1  0  0  0  0
 10  3  1  0  0  0  0
 10  9  1  0  0  0  0
 11  8  1  0  0  0  0
 12 11  2  0  0  0  0
 13  9  1  0  0  0  0
 13 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034458

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCC(=O)OCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C11H22O2/c1-4-5-6-7-8-11(12)13-9-10(2)3/h10H,4-9H2,1-3H3

> <INCHI_KEY>
HXJOYVPESRRCDB-UHFFFAOYSA-N

> <FORMULA>
C11H22O2

> <MOLECULAR_WEIGHT>
186.2912

> <EXACT_MASS>
186.161979948

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
23.47006563193471

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methylpropyl heptanoate

> <ALOGPS_LOGP>
4.13

> <JCHEM_LOGP>
3.6456620246666667

> <ALOGPS_LOGS>
-3.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.033294936660768

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
54.187900000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.17e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methylpropyl heptanoate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0034458 (Isobutyl enanthate)

HMDB0034458
     RDKit          3D
Isobutyl enanthate
 35 34  0  0  0  0  0  0  0  0999 V2000
   -5.6914    1.0032    0.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3708    0.3604   -0.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0147   -0.8074    0.6967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7266   -1.4350    0.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6182   -0.4311    0.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3061   -1.0878   -0.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7643   -0.0310   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5051    1.1307    0.3822 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0767   -0.3114   -0.3643 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0448    0.7089   -0.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3687    0.1036   -0.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7468   -1.0640    0.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3938    1.2226   -0.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3879    0.1431    0.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0680    1.6758   -0.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5286    1.5836    1.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5932    1.1552   -0.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4519    0.0858   -1.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9019   -0.5057    1.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8318   -1.5671    0.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4411   -2.3098    0.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8150   -1.7170   -0.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4456   -0.0960    1.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7482    0.4368   -0.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4679   -1.3685   -1.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0817   -1.9587    0.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7542    1.5655   -0.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1458    1.0858    0.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3354   -0.2235   -1.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8329   -1.2518    0.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3781   -0.9182    1.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2633   -1.9973   -0.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1825    1.8881   -1.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2738    1.8467    0.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4242    0.8249   -0.7512 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  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 13 35  1  0
M  END
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PDB for HMDB0034458 (Isobutyl enanthate)

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       5.596   4.771   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.933   4.771   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.599   2.461   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.266   4.771   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.599   4.001   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      13.598   6.311   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      14.932   4.001   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2   10                                                            
CONECT    3   10                                                            
CONECT    4    1    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7   11                                                       
CONECT    9   10   13                                                       
CONECT   10    2    3    9                                                  
CONECT   11    8   12   13                                                  
CONECT   12   11                                                            
CONECT   13    9   11                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END
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3D PDB for HMDB0034458 (Isobutyl enanthate)

COMPND    HMDB0034458
HETATM    1  C1  UNL     1      -5.691   1.003   0.293  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.371   0.360  -0.156  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.015  -0.807   0.697  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.727  -1.435   0.242  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.618  -0.431   0.327  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.306  -1.088  -0.130  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.764  -0.031  -0.021  1.00  0.00           C  
HETATM    8  O1  UNL     1       0.505   1.131   0.382  1.00  0.00           O  
HETATM    9  O2  UNL     1       2.077  -0.311  -0.364  1.00  0.00           O  
HETATM   10  C8  UNL     1       3.045   0.709  -0.246  1.00  0.00           C  
HETATM   11  C9  UNL     1       4.369   0.104  -0.691  1.00  0.00           C  
HETATM   12  C10 UNL     1       4.747  -1.064   0.164  1.00  0.00           C  
HETATM   13  C11 UNL     1       5.394   1.223  -0.616  1.00  0.00           C  
HETATM   14  H1  UNL     1      -6.388   0.143   0.460  1.00  0.00           H  
HETATM   15  H2  UNL     1      -6.068   1.676  -0.505  1.00  0.00           H  
HETATM   16  H3  UNL     1      -5.529   1.584   1.224  1.00  0.00           H  
HETATM   17  H4  UNL     1      -3.593   1.155  -0.045  1.00  0.00           H  
HETATM   18  H5  UNL     1      -4.452   0.086  -1.207  1.00  0.00           H  
HETATM   19  H6  UNL     1      -3.902  -0.506   1.773  1.00  0.00           H  
HETATM   20  H7  UNL     1      -4.832  -1.567   0.660  1.00  0.00           H  
HETATM   21  H8  UNL     1      -2.441  -2.310   0.857  1.00  0.00           H  
HETATM   22  H9  UNL     1      -2.815  -1.717  -0.847  1.00  0.00           H  
HETATM   23  H10 UNL     1      -1.446  -0.096   1.365  1.00  0.00           H  
HETATM   24  H11 UNL     1      -1.748   0.437  -0.367  1.00  0.00           H  
HETATM   25  H12 UNL     1      -0.468  -1.368  -1.184  1.00  0.00           H  
HETATM   26  H13 UNL     1      -0.082  -1.959   0.490  1.00  0.00           H  
HETATM   27  H14 UNL     1       2.754   1.566  -0.874  1.00  0.00           H  
HETATM   28  H15 UNL     1       3.146   1.086   0.785  1.00  0.00           H  
HETATM   29  H16 UNL     1       4.335  -0.223  -1.743  1.00  0.00           H  
HETATM   30  H17 UNL     1       5.833  -1.252   0.211  1.00  0.00           H  
HETATM   31  H18 UNL     1       4.378  -0.918   1.221  1.00  0.00           H  
HETATM   32  H19 UNL     1       4.263  -1.997  -0.191  1.00  0.00           H  
HETATM   33  H20 UNL     1       5.182   1.888  -1.494  1.00  0.00           H  
HETATM   34  H21 UNL     1       5.274   1.847   0.279  1.00  0.00           H  
HETATM   35  H22 UNL     1       6.424   0.825  -0.751  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   17   18
CONECT    3    4   19   20
CONECT    4    5   21   22
CONECT    5    6   23   24
CONECT    6    7   25   26
CONECT    7    8    8    9
CONECT    9   10
CONECT   10   11   27   28
CONECT   11   12   13   29
CONECT   12   30   31   32
CONECT   13   33   34   35
END
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SMILES for HMDB0034458 (Isobutyl enanthate)

CCCCCCC(=O)OCC(C)C
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INCHI for HMDB0034458 (Isobutyl enanthate)

InChI=1S/C11H22O2/c1-4-5-6-7-8-11(12)13-9-10(2)3/h10H,4-9H2,1-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Isobutyl enanthic acidGenerator
2-Methyl-1-propyl heptanoateHMDB
FEMA 2200HMDB
Heptanoic acid, 2-methylpropyl esterHMDB
Heptanoic acid, isobutyl esterHMDB
iso-Butyl N-heptanoateHMDB
Isobutyl heptanoateHMDB
Isobutyl heptoateHMDB
Isobutyl heptylateHMDB
Chemical FormulaC11H22O2
Average Molecular Weight186.2912
Monoisotopic Molecular Weight186.161979948
IUPAC Name2-methylpropyl heptanoate
Traditional Name2-methylpropyl heptanoate
CAS Registry Number7779-80-8
SMILES
CCCCCCC(=O)OCC(C)C
InChI Identifier
InChI=1S/C11H22O2/c1-4-5-6-7-8-11(12)13-9-10(2)3/h10H,4-9H2,1-3H3
InChI KeyHXJOYVPESRRCDB-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 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 Point95.00 to 97.00 °C. @ 12.00 mm HgThe Good Scents Company Information System
Water Solubility12.56 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP4.196 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.052 g/LALOGPS
logP4.13ALOGPS
logP3.65ChemAxon
logS-3.6ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity54.19 m³·mol⁻¹ChemAxon
Polarizability23.47 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]+145.35231661259
DarkChem[M-H]-145.30731661259
DeepCCS[M+H]+151.08930932474
DeepCCS[M-H]-147.87630932474
DeepCCS[M-2H]-185.09530932474
DeepCCS[M+Na]+160.730932474
AllCCS[M+H]+148.232859911
AllCCS[M+H-H2O]+144.532859911
AllCCS[M+NH4]+151.632859911
AllCCS[M+Na]+152.532859911
AllCCS[M-H]-149.932859911
AllCCS[M+Na-2H]-151.732859911
AllCCS[M+HCOO]-153.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Isobutyl enanthateCCCCCCC(=O)OCC(C)C1459.7Standard polar33892256
Isobutyl enanthateCCCCCCC(=O)OCC(C)C1220.6Standard non polar33892256
Isobutyl enanthateCCCCCCC(=O)OCC(C)C1266.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Isobutyl enanthate EI-B (Non-derivatized)splash10-0btc-9200000000-237ef3f0ae571360d2db2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Isobutyl enanthate EI-B (Non-derivatized)splash10-0btc-9200000000-237ef3f0ae571360d2db2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isobutyl enanthate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-9200000000-5424a8bbaf1acd2458472017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isobutyl enanthate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutyl enanthate 10V, Positive-QTOFsplash10-052r-7900000000-9c4860bdb00d5a40c5272015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutyl enanthate 20V, Positive-QTOFsplash10-0a4i-9200000000-52f683965bae17bf323f2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutyl enanthate 40V, Positive-QTOFsplash10-0a4l-9000000000-43861d8f9f7eea563da62015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutyl enanthate 10V, Negative-QTOFsplash10-01p9-1900000000-8cd03389158b938208e42015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutyl enanthate 20V, Negative-QTOFsplash10-03g0-4900000000-61f46c65c3064d9cfd652015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutyl enanthate 40V, Negative-QTOFsplash10-06xx-9200000000-772184dc9de7e89f0a622015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutyl enanthate 10V, Positive-QTOFsplash10-0a5i-9500000000-57f524bd5d9a423dffde2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutyl enanthate 20V, Positive-QTOFsplash10-0a4i-9000000000-87c30c0409b2279c1d1a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutyl enanthate 40V, Positive-QTOFsplash10-0a4l-9000000000-e2e7de37b3b08b26c7ec2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutyl enanthate 10V, Negative-QTOFsplash10-03dr-0900000000-602530f510775a1e81e42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutyl enanthate 20V, Negative-QTOFsplash10-03dl-6900000000-995b98068e7600feebbf2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutyl enanthate 40V, Negative-QTOFsplash10-0pb9-6900000000-6891f8f47fa73188664d2021-09-22Wishart 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+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 IDFDB012867
KNApSAcK IDNot Available
Chemspider ID22924
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound24516
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1013481
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.