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Showing metabocard for 4-Methylnonanoic acid (HMDB0034849)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:46:39 UTC
Update Date2023-02-21 17:24:25 UTC
HMDB IDHMDB0034849
Secondary Accession Numbers
  • HMDB34849
Metabolite Identification
Common Name4-Methylnonanoic acid
Description4-Methylnonanoic acid, also known as 4-methylnonanoate, 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-Methylnonanoic acid.
Structure
Data?1677000265
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0034849 (4-Methylnonanoic acid)


  Mrv0541 02241219482D          

 12 11  0  0  0  0            999 V2000
   -1.0301   -0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0301   -0.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0301    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8284   -0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3159   -1.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3984   -0.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1127   -1.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8284   -0.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3159    1.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3984    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1127    1.2379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3984   -0.0007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  9  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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
Download

3D MOL for HMDB0034849 (4-Methylnonanoic acid)

HMDB0034849
     RDKit          3D
4-Methylnonanoic acid
 32 31  0  0  0  0  0  0  0  0999 V2000
    4.5189    1.2858    0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1117    0.8744    0.5904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8078   -0.4032   -0.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4336   -0.9472    0.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3405    0.0055   -0.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9854   -0.6442    0.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1970   -1.9418   -0.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1264    0.3357   -0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4555   -0.2443    0.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5029    0.8117    0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6882    0.4723    0.3730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2464    2.0832   -0.2974 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5210    1.3044   -0.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1866    0.4503    0.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8147    2.2440    0.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4088    1.6739    0.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1232    0.7745    1.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5574   -1.1543    0.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8989   -0.2191   -1.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2957   -1.2831    1.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3161   -1.8481   -0.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3819    0.9500    0.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3211    0.2313   -1.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9965   -0.9062    1.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1042   -1.8805   -1.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2129   -2.3243   -0.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4793   -2.6863   -0.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1514    0.6275   -1.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9777    1.2499    0.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7456   -1.0410   -0.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4657   -0.6316    1.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7028    2.7807    0.1535 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
  6  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
  5 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 HMDB0034849 (4-Methylnonanoic acid)


  Mrv0541 02241219482D          

 12 11  0  0  0  0            999 V2000
   -1.0301   -0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0301   -0.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0301    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8284   -0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3159   -1.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3984   -0.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1127   -1.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8284   -0.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3159    1.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3984    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1127    1.2379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3984   -0.0007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  9  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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034849

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC(C)CCC(O)=O

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

> <INCHI_KEY>
WQTZCQIRCYSUBQ-UHFFFAOYSA-N

> <FORMULA>
C10H20O2

> <MOLECULAR_WEIGHT>
172.2646

> <EXACT_MASS>
172.146329884

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
21.198560916963533

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-methylnonanoic acid

> <ALOGPS_LOGP>
3.63

> <JCHEM_LOGP>
3.4316212189999993

> <ALOGPS_LOGS>
-3.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.258759558083999

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
49.4252

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methylnonanoic acid

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0034849 (4-Methylnonanoic acid)

HMDB0034849
     RDKit          3D
4-Methylnonanoic acid
 32 31  0  0  0  0  0  0  0  0999 V2000
    4.5189    1.2858    0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1117    0.8744    0.5904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8078   -0.4032   -0.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4336   -0.9472    0.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3405    0.0055   -0.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9854   -0.6442    0.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1970   -1.9418   -0.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1264    0.3357   -0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4555   -0.2443    0.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5029    0.8117    0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6882    0.4723    0.3730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2464    2.0832   -0.2974 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5210    1.3044   -0.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1866    0.4503    0.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8147    2.2440    0.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4088    1.6739    0.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1232    0.7745    1.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5574   -1.1543    0.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8989   -0.2191   -1.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2957   -1.2831    1.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3161   -1.8481   -0.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3819    0.9500    0.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3211    0.2313   -1.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9965   -0.9062    1.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1042   -1.8805   -1.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2129   -2.3243   -0.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4793   -2.6863   -0.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1514    0.6275   -1.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9777    1.2499    0.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7456   -1.0410   -0.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4657   -0.6316    1.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7028    2.7807    0.1535 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
  6  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
  5 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 HMDB0034849 (4-Methylnonanoic 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  C   UNK     0      -1.923  -0.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.923  -1.543   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.923   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.413  -0.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.590  -2.311   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.744  -1.543   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.077  -2.311   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.413  -1.543   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.590   2.311   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.744   1.540   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.077   2.311   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       0.744  -0.001   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5                                                       
CONECT    3    1    9                                                       
CONECT    4    1                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    3   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END
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3D PDB for HMDB0034849 (4-Methylnonanoic acid)

COMPND    HMDB0034849
HETATM    1  C1  UNL     1       4.519   1.286   0.180  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.112   0.874   0.590  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.808  -0.403  -0.130  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.434  -0.947   0.174  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.341   0.005  -0.205  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.985  -0.644   0.156  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.197  -1.942  -0.566  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.126   0.336  -0.019  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.455  -0.244   0.321  1.00  0.00           C  
HETATM   10  C10 UNL     1      -4.503   0.812   0.124  1.00  0.00           C  
HETATM   11  O1  UNL     1      -5.688   0.472   0.373  1.00  0.00           O  
HETATM   12  O2  UNL     1      -4.246   2.083  -0.297  1.00  0.00           O  
HETATM   13  H1  UNL     1       4.521   1.304  -0.930  1.00  0.00           H  
HETATM   14  H2  UNL     1       5.187   0.450   0.481  1.00  0.00           H  
HETATM   15  H3  UNL     1       4.815   2.244   0.627  1.00  0.00           H  
HETATM   16  H4  UNL     1       2.409   1.674   0.265  1.00  0.00           H  
HETATM   17  H5  UNL     1       3.123   0.774   1.684  1.00  0.00           H  
HETATM   18  H6  UNL     1       3.557  -1.154   0.193  1.00  0.00           H  
HETATM   19  H7  UNL     1       2.899  -0.219  -1.219  1.00  0.00           H  
HETATM   20  H8  UNL     1       1.296  -1.283   1.197  1.00  0.00           H  
HETATM   21  H9  UNL     1       1.316  -1.848  -0.498  1.00  0.00           H  
HETATM   22  H10 UNL     1       0.382   0.950   0.397  1.00  0.00           H  
HETATM   23  H11 UNL     1       0.321   0.231  -1.290  1.00  0.00           H  
HETATM   24  H12 UNL     1      -0.997  -0.906   1.256  1.00  0.00           H  
HETATM   25  H13 UNL     1      -1.104  -1.880  -1.654  1.00  0.00           H  
HETATM   26  H14 UNL     1      -2.213  -2.324  -0.263  1.00  0.00           H  
HETATM   27  H15 UNL     1      -0.479  -2.686  -0.151  1.00  0.00           H  
HETATM   28  H16 UNL     1      -2.151   0.628  -1.100  1.00  0.00           H  
HETATM   29  H17 UNL     1      -1.978   1.250   0.586  1.00  0.00           H  
HETATM   30  H18 UNL     1      -3.746  -1.041  -0.417  1.00  0.00           H  
HETATM   31  H19 UNL     1      -3.466  -0.632   1.342  1.00  0.00           H  
HETATM   32  H20 UNL     1      -3.703   2.781   0.154  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   22   23
CONECT    6    7    8   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 HMDB0034849 (4-Methylnonanoic acid)

CCCCCC(C)CCC(O)=O
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INCHI for HMDB0034849 (4-Methylnonanoic acid)

InChI=1S/C10H20O2/c1-3-4-5-6-9(2)7-8-10(11)12/h9H,3-8H2,1-2H3,(H,11,12)
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Synonyms
ValueSource
4-MethylnonanoateGenerator
4-MethylpelargonateGenerator
(±)-4-methylnonanoateGenerator
Chemical FormulaC10H20O2
Average Molecular Weight172.2646
Monoisotopic Molecular Weight172.146329884
IUPAC Name4-methylnonanoic acid
Traditional Name4-methylnonanoic acid
CAS Registry Number45019-28-1
SMILES
CCCCCC(C)CCC(O)=O
InChI Identifier
InChI=1S/C10H20O2/c1-3-4-5-6-9(2)7-8-10(11)12/h9H,3-8H2,1-2H3,(H,11,12)
InChI KeyWQTZCQIRCYSUBQ-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
  • Methyl-branched 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 location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point292.00 to 293.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility64.05 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.598 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.11 g/LALOGPS
logP3.63ALOGPS
logP3.43ChemAxon
logS-3.2ALOGPS
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
Polarizability21.2 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]+142.86231661259
DarkChem[M-H]-139.07831661259
DeepCCS[M+H]+142.48530932474
DeepCCS[M-H]-138.9630932474
DeepCCS[M-2H]-175.94130932474
DeepCCS[M+Na]+151.29430932474
AllCCS[M+H]+145.332859911
AllCCS[M+H-H2O]+141.532859911
AllCCS[M+NH4]+148.932859911
AllCCS[M+Na]+149.932859911
AllCCS[M-H]-146.232859911
AllCCS[M+Na-2H]-148.032859911
AllCCS[M+HCOO]-150.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-Methylnonanoic acidCCCCCC(C)CCC(O)=O2193.8Standard polar33892256
4-Methylnonanoic acidCCCCCC(C)CCC(O)=O1291.3Standard non polar33892256
4-Methylnonanoic acidCCCCCC(C)CCC(O)=O1331.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
4-Methylnonanoic acid,1TMS,isomer #1CCCCCC(C)CCC(=O)O[Si](C)(C)C1388.5Semi standard non polar33892256
4-Methylnonanoic acid,1TBDMS,isomer #1CCCCCC(C)CCC(=O)O[Si](C)(C)C(C)(C)C1612.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-Methylnonanoic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0zml-9500000000-ef6377fb6f74917530392017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Methylnonanoic acid GC-MS (1 TMS) - 70eV, Positivesplash10-00g0-9300000000-2c1e45d431ac54843c272017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Methylnonanoic acid 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 - 4-Methylnonanoic acid 10V, Positive-QTOFsplash10-05fr-0900000000-c94766716de894b2e0792016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylnonanoic acid 20V, Positive-QTOFsplash10-0adi-6900000000-42502c404ceb423330672016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylnonanoic acid 40V, Positive-QTOFsplash10-0a4l-9000000000-cc06783e68fbdbf70aa02016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylnonanoic acid 10V, Negative-QTOFsplash10-00di-0900000000-2ccf33462168b38954912016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylnonanoic acid 20V, Negative-QTOFsplash10-00fr-1900000000-4a5e4b5f0a9363a982222016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylnonanoic acid 40V, Negative-QTOFsplash10-0a4i-9300000000-2f27fc7b530aff51da9d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylnonanoic acid 10V, Negative-QTOFsplash10-00di-0900000000-c9a82f301d98d775828e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylnonanoic acid 20V, Negative-QTOFsplash10-00di-0900000000-f55054a82be51d5e659d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylnonanoic acid 40V, Negative-QTOFsplash10-0k97-9200000000-edc136639769feb72f652021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylnonanoic acid 10V, Positive-QTOFsplash10-0ab9-9200000000-71c55299f2f470bc32062021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylnonanoic acid 20V, Positive-QTOFsplash10-0a4l-9000000000-3c7f2f9fb1254f4916612021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylnonanoic acid 40V, Positive-QTOFsplash10-052f-9000000000-5d72c450af35a2f6400a2021-09-23Wishart 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 IDFDB013423
KNApSAcK IDNot Available
Chemspider ID55851
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound62003
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1036891
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.