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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:19:00 UTC

Update Date

2022-03-07 02:55:36 UTC

HMDB ID

HMDB0038034

Secondary Accession Numbers

HMDB38034

Metabolite Identification

Common Name

Nonyl isovalerate

Description

Nonyl isovalerate belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. Based on a literature review a small amount of articles have been published on Nonyl isovalerate.

Structure

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

HMDB0038034
     RDKit          3D
Nonyl isovalerate
 44 43  0  0  0  0  0  0  0  0999 V2000
    6.4722    0.3003    0.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2670   -0.4681    1.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8922   -1.5044    0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5416   -0.8130   -1.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3962    0.1297   -1.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1193   -0.5275   -0.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0185    0.4940   -0.5274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2866   -0.1167   -0.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2777    1.0259    0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5570    0.6241    0.4421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3564   -0.2384   -0.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8931   -0.6835   -1.3667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6844   -0.5932    0.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6125    0.5765    0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7120    0.9208   -1.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0032    0.2747    0.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1388   -0.4337    0.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0818    1.0019   -0.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0179    0.8024    1.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5689   -1.0502    2.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4352    0.2147    1.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0112   -2.0442    0.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7926   -2.1169   -0.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2145   -1.6458   -1.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4221   -0.3447   -1.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6820    0.9759   -0.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2216    0.6008   -2.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8094   -1.3315   -1.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2682   -1.0003    0.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3105    1.2303    0.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8800    1.0569   -1.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1035   -0.5981    0.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6214   -0.8343   -0.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2816    1.5608   -0.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9128    1.7757    0.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6009   -0.7847    1.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0897   -1.5349   -0.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2170    1.4099    0.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7735    0.8696   -1.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1263    0.2581   -2.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3314    1.9811   -1.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7104    0.1733   -0.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4109    1.0937    1.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9992   -0.6870    1.1360 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  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 16 44  1  0
M  END

  Mrv0541 05061310112D          

 16 15  0  0  0  0            999 V2000
   -5.5539   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7342   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0197   -3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8395   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6961   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9816   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2671   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5526   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1618   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3052   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0197   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5908   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5908   -3.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8763   -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  2  1  0  0  0  0
 13  3  1  0  0  0  0
 13 12  1  0  0  0  0
 14 12  1  0  0  0  0
 15 14  2  0  0  0  0
 16 11  1  0  0  0  0
 16 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038034

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCOC(=O)CC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C14H28O2/c1-4-5-6-7-8-9-10-11-16-14(15)12-13(2)3/h13H,4-12H2,1-3H3

> <INCHI_KEY>
JHKZVDVMXZGMOX-UHFFFAOYSA-N

> <FORMULA>
C14H28O2

> <MOLECULAR_WEIGHT>
228.3709

> <EXACT_MASS>
228.20893014

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
29.593915929623762

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
nonyl 3-methylbutanoate

> <ALOGPS_LOGP>
5.49

> <JCHEM_LOGP>
4.901414289666667

> <ALOGPS_LOGS>
-5.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.035576093854646

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
68.0679

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.42e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nonyl 3-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038034
     RDKit          3D
Nonyl isovalerate
 44 43  0  0  0  0  0  0  0  0999 V2000
    6.4722    0.3003    0.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2670   -0.4681    1.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8922   -1.5044    0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5416   -0.8130   -1.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3962    0.1297   -1.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1193   -0.5275   -0.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0185    0.4940   -0.5274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2866   -0.1167   -0.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2777    1.0259    0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5570    0.6241    0.4421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3564   -0.2384   -0.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8931   -0.6835   -1.3667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6844   -0.5932    0.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6125    0.5765    0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7120    0.9208   -1.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0032    0.2747    0.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1388   -0.4337    0.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0818    1.0019   -0.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0179    0.8024    1.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5689   -1.0502    2.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4352    0.2147    1.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0112   -2.0442    0.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7926   -2.1169   -0.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2145   -1.6458   -1.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4221   -0.3447   -1.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6820    0.9759   -0.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2216    0.6008   -2.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8094   -1.3315   -1.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2682   -1.0003    0.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3105    1.2303    0.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8800    1.0569   -1.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1035   -0.5981    0.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6214   -0.8343   -0.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2816    1.5608   -0.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9128    1.7757    0.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6009   -0.7847    1.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0897   -1.5349   -0.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2170    1.4099    0.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7735    0.8696   -1.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1263    0.2581   -2.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3314    1.9811   -1.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7104    0.1733   -0.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4109    1.0937    1.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9992   -0.6870    1.1360 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  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 16 44  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     -10.367  -5.335   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.971  -4.565   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.637  -6.875   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.034  -4.565   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.700  -5.335   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.366  -4.565   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.033  -5.335   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.699  -4.565   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.365  -5.335   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.032  -4.565   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.302  -5.335   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.303  -4.565   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.637  -5.335   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.969  -5.335   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.969  -6.875   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       1.636  -4.565   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2   13                                                            
CONECT    3   13                                                            
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   16                                                       
CONECT   12   13   14                                                       
CONECT   13    2    3   12                                                  
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   11   14                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END

COMPND    HMDB0038034
HETATM    1  C1  UNL     1       6.472   0.300   0.555  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.267  -0.468   1.096  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.892  -1.504   0.043  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.542  -0.813  -1.272  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.396   0.130  -1.126  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.119  -0.528  -0.665  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.019   0.494  -0.527  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.287  -0.117  -0.075  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.278   1.026   0.038  1.00  0.00           C  
HETATM   10  O1  UNL     1      -2.557   0.624   0.442  1.00  0.00           O  
HETATM   11  C10 UNL     1      -3.356  -0.238  -0.276  1.00  0.00           C  
HETATM   12  O2  UNL     1      -2.893  -0.683  -1.367  1.00  0.00           O  
HETATM   13  C11 UNL     1      -4.684  -0.593   0.248  1.00  0.00           C  
HETATM   14  C12 UNL     1      -5.612   0.577   0.057  1.00  0.00           C  
HETATM   15  C13 UNL     1      -5.712   0.921  -1.395  1.00  0.00           C  
HETATM   16  C14 UNL     1      -7.003   0.275   0.580  1.00  0.00           C  
HETATM   17  H1  UNL     1       7.139  -0.434   0.024  1.00  0.00           H  
HETATM   18  H2  UNL     1       6.082   1.002  -0.211  1.00  0.00           H  
HETATM   19  H3  UNL     1       7.018   0.802   1.370  1.00  0.00           H  
HETATM   20  H4  UNL     1       5.569  -1.050   2.007  1.00  0.00           H  
HETATM   21  H5  UNL     1       4.435   0.215   1.297  1.00  0.00           H  
HETATM   22  H6  UNL     1       4.011  -2.044   0.405  1.00  0.00           H  
HETATM   23  H7  UNL     1       5.793  -2.117  -0.107  1.00  0.00           H  
HETATM   24  H8  UNL     1       4.214  -1.646  -1.960  1.00  0.00           H  
HETATM   25  H9  UNL     1       5.422  -0.345  -1.739  1.00  0.00           H  
HETATM   26  H10 UNL     1       3.682   0.976  -0.454  1.00  0.00           H  
HETATM   27  H11 UNL     1       3.222   0.601  -2.125  1.00  0.00           H  
HETATM   28  H12 UNL     1       1.809  -1.331  -1.341  1.00  0.00           H  
HETATM   29  H13 UNL     1       2.268  -1.000   0.349  1.00  0.00           H  
HETATM   30  H14 UNL     1       1.310   1.230   0.241  1.00  0.00           H  
HETATM   31  H15 UNL     1       0.880   1.057  -1.481  1.00  0.00           H  
HETATM   32  H16 UNL     1      -0.103  -0.598   0.900  1.00  0.00           H  
HETATM   33  H17 UNL     1      -0.621  -0.834  -0.843  1.00  0.00           H  
HETATM   34  H18 UNL     1      -1.282   1.561  -0.957  1.00  0.00           H  
HETATM   35  H19 UNL     1      -0.913   1.776   0.774  1.00  0.00           H  
HETATM   36  H20 UNL     1      -4.601  -0.785   1.351  1.00  0.00           H  
HETATM   37  H21 UNL     1      -5.090  -1.535  -0.173  1.00  0.00           H  
HETATM   38  H22 UNL     1      -5.217   1.410   0.699  1.00  0.00           H  
HETATM   39  H23 UNL     1      -6.774   0.870  -1.753  1.00  0.00           H  
HETATM   40  H24 UNL     1      -5.126   0.258  -2.063  1.00  0.00           H  
HETATM   41  H25 UNL     1      -5.331   1.981  -1.486  1.00  0.00           H  
HETATM   42  H26 UNL     1      -7.710   0.173  -0.278  1.00  0.00           H  
HETATM   43  H27 UNL     1      -7.411   1.094   1.205  1.00  0.00           H  
HETATM   44  H28 UNL     1      -6.999  -0.687   1.136  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3   20   21
CONECT    3    4   22   23
CONECT    4    5   24   25
CONECT    5    6   26   27
CONECT    6    7   28   29
CONECT    7    8   30   31
CONECT    8    9   32   33
CONECT    9   10   34   35
CONECT   10   11
CONECT   11   12   12   13
CONECT   13   14   36   37
CONECT   14   15   16   38
CONECT   15   39   40   41
CONECT   16   42   43   44
END

HMDB0038034
     RDKit          3D
Nonyl isovalerate
 44 43  0  0  0  0  0  0  0  0999 V2000
    6.4722    0.3003    0.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2670   -0.4681    1.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8922   -1.5044    0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5416   -0.8130   -1.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3962    0.1297   -1.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1193   -0.5275   -0.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0185    0.4940   -0.5274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2866   -0.1167   -0.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2777    1.0259    0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5570    0.6241    0.4421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3564   -0.2384   -0.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8931   -0.6835   -1.3667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6844   -0.5932    0.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6125    0.5765    0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7120    0.9208   -1.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0032    0.2747    0.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1388   -0.4337    0.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0818    1.0019   -0.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0179    0.8024    1.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5689   -1.0502    2.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4352    0.2147    1.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0112   -2.0442    0.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7926   -2.1169   -0.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2145   -1.6458   -1.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4221   -0.3447   -1.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6820    0.9759   -0.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2216    0.6008   -2.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8094   -1.3315   -1.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2682   -1.0003    0.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3105    1.2303    0.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8800    1.0569   -1.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1035   -0.5981    0.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6214   -0.8343   -0.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2816    1.5608   -0.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9128    1.7757    0.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6009   -0.7847    1.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0897   -1.5349   -0.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2170    1.4099    0.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7735    0.8696   -1.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1263    0.2581   -2.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3314    1.9811   -1.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7104    0.1733   -0.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4109    1.0937    1.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9992   -0.6870    1.1360 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  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 16 44  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Nonyl isovaleric acid	Generator
Butanoic acid, 3-methyl-, nonyl ester	HMDB
FEMA 2791	HMDB
Isovaleric acid, nonyl ester	HMDB
Nonyl 3-methylbutanoate	HMDB
Nonyl isopentanoate	HMDB
Nonyl isovalerianate	HMDB

Chemical Formula

C₁₄H₂₈O₂

Average Molecular Weight

228.3709

Monoisotopic Molecular Weight

228.20893014

IUPAC Name

nonyl 3-methylbutanoate

Traditional Name

nonyl 3-methylbutanoate

CAS Registry Number

7786-47-2

SMILES

CCCCCCCCCOC(=O)CC(C)C

InChI Identifier

InChI=1S/C14H28O2/c1-4-5-6-7-8-9-10-11-16-14(15)12-13(2)3/h13H,4-12H2,1-3H3

InChI Key

JHKZVDVMXZGMOX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohol esters

Direct Parent

Fatty alcohol esters

Alternative Parents

Substituents

Fatty alcohol ester
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

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0038034)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038034)

Source

Endogenous

Endogenous (HMDB: HMDB0038034)

Animal

Animal (HMDB: HMDB0038034)

Exogenous

Food

Food (HMDB: HMDB0038034)

Exogenous (HMDB: HMDB0038034)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0038034)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0038034)

Lipid metabolism pathway (HMDB: HMDB0038034)

Biochemical process

Lipid transport (HMDB: HMDB0038034)

Role

Biological role

Energy source (HMDB: HMDB0038034)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0038034)

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0038034)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	264.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	0.42 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	5.724 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0014 g/L	ALOGPS
logP	5.49	ALOGPS
logP	4.9	ChemAxon
logS	-5.2	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	11	ChemAxon
Refractivity	68.07 m³·mol⁻¹	ChemAxon
Polarizability	29.59 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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]+	157.278	31661259
DarkChem	[M-H]-	155.99	31661259
DeepCCS	[M+H]+	165.697	30932474
DeepCCS	[M-H]-	161.677	30932474
DeepCCS	[M-2H]-	199.368	30932474
DeepCCS	[M+Na]+	175.032	30932474
AllCCS	[M+H]+	162.5	32859911
AllCCS	[M+H-H2O]+	159.3	32859911
AllCCS	[M+NH4]+	165.6	32859911
AllCCS	[M+Na]+	166.4	32859911
AllCCS	[M-H]-	162.7	32859911
AllCCS	[M+Na-2H]-	164.1	32859911
AllCCS	[M+HCOO]-	165.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Nonyl isovalerate	CCCCCCCCCOC(=O)CC(C)C	1740.3	Standard polar	33892256
Nonyl isovalerate	CCCCCCCCCOC(=O)CC(C)C	1522.9	Standard non polar	33892256
Nonyl isovalerate	CCCCCCCCCOC(=O)CC(C)C	1564.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Nonyl isovalerate EI-B (Non-derivatized)	splash10-0pbc-9100000000-e1bb60b47fa5dacf8a5d	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Nonyl isovalerate EI-B (Non-derivatized)	splash10-0pbc-9100000000-e1bb60b47fa5dacf8a5d	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nonyl isovalerate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4r-9200000000-c665bf38899934e090ca	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nonyl isovalerate 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 - Nonyl isovalerate 10V, Positive-QTOF	splash10-004i-5590000000-d362b2e6b076f5a8a6ca	2016-06-20	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonyl isovalerate 20V, Positive-QTOF	splash10-004i-9610000000-7e3ff49d438fd1fff4f3	2016-06-20	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonyl isovalerate 40V, Positive-QTOF	splash10-0a4l-9100000000-d1385a7f2e86503685dd	2016-06-20	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonyl isovalerate 10V, Negative-QTOF	splash10-0059-7490000000-11c84ae70ca656791932	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonyl isovalerate 20V, Negative-QTOF	splash10-0ugi-9810000000-cca01748141cff1f6cfa	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonyl isovalerate 40V, Negative-QTOF	splash10-0a59-9300000000-8db89f40af8bc83da024	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonyl isovalerate 10V, Positive-QTOF	splash10-0fbi-9420000000-b5e96ae4bdd2cb419452	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonyl isovalerate 20V, Positive-QTOF	splash10-052u-9100000000-4aa415e4f37eed9979ee	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonyl isovalerate 40V, Positive-QTOF	splash10-0a4l-9000000000-dce69d35d774bb8148b7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonyl isovalerate 10V, Negative-QTOF	splash10-004i-0690000000-65830b476c4fd660655b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonyl isovalerate 20V, Negative-QTOF	splash10-0ugi-6930000000-f1f1146064f4e731755d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonyl isovalerate 40V, Negative-QTOF	splash10-0006-9600000000-9adaa9576ceca2932873	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB017244

KNApSAcK ID

Not Available

Chemspider ID

4576435

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5463914

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1033321

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Nonyl isovalerate (HMDB0038034)

MOL for HMDB0038034 (Nonyl isovalerate)

3D MOL for HMDB0038034 (Nonyl isovalerate)

3D SDF for HMDB0038034 (Nonyl isovalerate)

3D-SDF for HMDB0038034 (Nonyl isovalerate)

PDB for HMDB0038034 (Nonyl isovalerate)

3D PDB for HMDB0038034 (Nonyl isovalerate)

SMILES for HMDB0038034 (Nonyl isovalerate)

INCHI for HMDB0038034 (Nonyl isovalerate)

Structure for HMDB0038034 (Nonyl isovalerate)

3D Structure for HMDB0038034 (Nonyl isovalerate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra