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Showing metabocard for 4-Methyloctanoic acid (HMDB0031557)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:44:02 UTC
Update Date2023-02-21 17:20:49 UTC
HMDB IDHMDB0031557
Secondary Accession Numbers
  • HMDB31557
Metabolite Identification
Common Name4-Methyloctanoic acid
Description4-Methyloctanoic acid, also known as 4-methyloctanoate, 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 significant number of articles have been published on 4-Methyloctanoic acid.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031557 (4-Methyloctanoic acid)

  Mrv0541 05061306002D          

 11 10  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
    5.8559    3.3809    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
    6.5704    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
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  2  1  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
M  END
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3D MOL for HMDB0031557 (4-Methyloctanoic acid)

HMDB0031557
     RDKit          3D
4-Methyloctanoic acid
 29 28  0  0  0  0  0  0  0  0999 V2000
    3.7105    0.0244   -0.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9655    0.7171    0.5346 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4809    0.7914    0.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9052   -0.5759    0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5736   -0.5851   -0.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0070   -2.0218   -0.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3628    0.2051    0.8178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8244    0.1848    0.5328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1828    0.7389   -0.7952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9395    0.0351   -1.8024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7654    1.9780   -0.9824 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4250    0.4869   -1.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7969    0.1926   -0.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4877   -1.0446   -0.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1149    0.1913    1.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4106    1.7223    0.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3539    1.3756   -0.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0314    1.3969    1.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1588   -1.1648    1.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4612   -1.0720   -0.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6985   -0.1277   -1.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5834   -2.4264   -1.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0877   -2.1492   -0.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5536   -2.6560    0.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2153   -0.1881    1.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0245    1.2661    0.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2848   -0.8218    0.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3884    0.8214    1.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8107    2.7054   -0.3048 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
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
 11 29  1  0
M  END
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3D SDF for HMDB0031557 (4-Methyloctanoic acid)

  Mrv0541 05061306002D          

 11 10  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
    5.8559    3.3809    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
    6.5704    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
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  2  1  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031557

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H18O2/c1-3-4-5-8(2)6-7-9(10)11/h8H,3-7H2,1-2H3,(H,10,11)

> <INCHI_KEY>
LEGGANXCVQPIAI-UHFFFAOYSA-N

> <FORMULA>
C9H18O2

> <MOLECULAR_WEIGHT>
158.238

> <EXACT_MASS>
158.13067982

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
19.094934189938616

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methyloctanoic acid

> <ALOGPS_LOGP>
3.12

> <JCHEM_LOGP>
2.9870525539999995

> <ALOGPS_LOGS>
-2.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.229045489284084

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
44.824200000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.89e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methyloctanoic acid

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0031557 (4-Methyloctanoic acid)

HMDB0031557
     RDKit          3D
4-Methyloctanoic acid
 29 28  0  0  0  0  0  0  0  0999 V2000
    3.7105    0.0244   -0.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9655    0.7171    0.5346 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4809    0.7914    0.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9052   -0.5759    0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5736   -0.5851   -0.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0070   -2.0218   -0.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3628    0.2051    0.8178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8244    0.1848    0.5328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1828    0.7389   -0.7952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9395    0.0351   -1.8024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7654    1.9780   -0.9824 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4250    0.4869   -1.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7969    0.1926   -0.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4877   -1.0446   -0.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1149    0.1913    1.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4106    1.7223    0.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3539    1.3756   -0.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0314    1.3969    1.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1588   -1.1648    1.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4612   -1.0720   -0.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6985   -0.1277   -1.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5834   -2.4264   -1.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0877   -2.1492   -0.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5536   -2.6560    0.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2153   -0.1881    1.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0245    1.2661    0.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2848   -0.8218    0.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3884    0.8214    1.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8107    2.7054   -0.3048 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
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
 11 29  1  0
M  END
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PDB for HMDB0031557 (4-Methyloctanoic acid)

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      10.931   6.311   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      16.266   4.771   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      14.932   2.461   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    8                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    8                                                       
CONECT    6    7    8                                                       
CONECT    7    6    9                                                       
CONECT    8    2    5    6                                                  
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for HMDB0031557 (4-Methyloctanoic acid)

COMPND    HMDB0031557
HETATM    1  C1  UNL     1       3.710   0.024  -0.560  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.965   0.717   0.535  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.481   0.791   0.254  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.905  -0.576   0.114  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.574  -0.585  -0.163  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.007  -2.022  -0.279  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.363   0.205   0.818  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.824   0.185   0.533  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.183   0.739  -0.795  1.00  0.00           C  
HETATM   10  O1  UNL     1      -2.940   0.035  -1.802  1.00  0.00           O  
HETATM   11  O2  UNL     1      -3.765   1.978  -0.982  1.00  0.00           O  
HETATM   12  H1  UNL     1       3.425   0.487  -1.527  1.00  0.00           H  
HETATM   13  H2  UNL     1       4.797   0.193  -0.396  1.00  0.00           H  
HETATM   14  H3  UNL     1       3.488  -1.045  -0.594  1.00  0.00           H  
HETATM   15  H4  UNL     1       3.115   0.191   1.520  1.00  0.00           H  
HETATM   16  H5  UNL     1       3.411   1.722   0.661  1.00  0.00           H  
HETATM   17  H6  UNL     1       1.354   1.376  -0.695  1.00  0.00           H  
HETATM   18  H7  UNL     1       1.031   1.397   1.059  1.00  0.00           H  
HETATM   19  H8  UNL     1       1.159  -1.165   1.021  1.00  0.00           H  
HETATM   20  H9  UNL     1       1.461  -1.072  -0.728  1.00  0.00           H  
HETATM   21  H10 UNL     1      -0.698  -0.128  -1.184  1.00  0.00           H  
HETATM   22  H11 UNL     1      -0.583  -2.426  -1.221  1.00  0.00           H  
HETATM   23  H12 UNL     1      -2.088  -2.149  -0.334  1.00  0.00           H  
HETATM   24  H13 UNL     1      -0.554  -2.656   0.536  1.00  0.00           H  
HETATM   25  H14 UNL     1      -1.215  -0.188   1.848  1.00  0.00           H  
HETATM   26  H15 UNL     1      -1.025   1.266   0.749  1.00  0.00           H  
HETATM   27  H16 UNL     1      -3.285  -0.822   0.643  1.00  0.00           H  
HETATM   28  H17 UNL     1      -3.388   0.821   1.276  1.00  0.00           H  
HETATM   29  H18 UNL     1      -3.811   2.705  -0.305  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   15   16
CONECT    3    4   17   18
CONECT    4    5   19   20
CONECT    5    6    7   21
CONECT    6   22   23   24
CONECT    7    8   25   26
CONECT    8    9   27   28
CONECT    9   10   10   11
CONECT   11   29
END
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SMILES for HMDB0031557 (4-Methyloctanoic acid)

CCCCC(C)CCC(O)=O
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INCHI for HMDB0031557 (4-Methyloctanoic acid)

InChI=1S/C9H18O2/c1-3-4-5-8(2)6-7-9(10)11/h8H,3-7H2,1-2H3,(H,10,11)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
4-MethyloctanoateGenerator
(+/-)-4-methyloctanoIC ACIDHMDB
4-Methyl-octanoic acidHMDB
4-Methylcaprylic acidHMDB
FEMA 3575HMDB
4-Methyl-octanoateGenerator
4-Methyloctanoic acidMeSH
(±)-4-methyloctanoateGenerator
Chemical FormulaC9H18O2
Average Molecular Weight158.238
Monoisotopic Molecular Weight158.13067982
IUPAC Name4-methyloctanoic acid
Traditional Name4-methyloctanoic acid
CAS Registry Number54947-74-9
SMILES
CCCCC(C)CCC(O)=O
InChI Identifier
InChI=1S/C9H18O2/c1-3-4-5-8(2)6-7-9(10)11/h8H,3-7H2,1-2H3,(H,10,11)
InChI KeyLEGGANXCVQPIAI-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 Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
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 IDFDB008170
KNApSAcK IDNot Available
Chemspider ID55926
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound62089
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General 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.