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Showing metabocard for 2-Methylheptanoic acid (HMDB0031587)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:44:13 UTC
Update Date2023-02-21 17:20:55 UTC
HMDB IDHMDB0031587
Secondary Accession Numbers
  • HMDB31587
Metabolite Identification
Common Name2-Methylheptanoic acid
Description2-Methylheptanoic acid 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 2-Methylheptanoic acid.
Structure
Data?1677000055
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031587 (2-Methylheptanoic acid)

  Mrv0541 02241215432D          

 10  9  0  0  0  0            999 V2000
    1.4430    0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4430    1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7005    1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0420    1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0420    0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7005   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4430    0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0420   -1.4430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7005   -1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4430   -1.4430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0031587 (2-Methylheptanoic acid)

HMDB0031587
     RDKit          3D
2-Methylheptanoic acid
 26 25  0  0  0  0  0  0  0  0999 V2000
    3.4099    0.7653   -0.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9018    0.5116   -0.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5951   -0.7985    0.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2883   -1.4285    0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9594   -0.8298    0.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4013    0.4399   -0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7428    0.9087    0.4852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6132    0.3575   -1.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9754    1.0681   -2.3888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5651   -0.5544   -2.0297 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355    1.8405   -0.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0014    0.1562   -0.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5932    0.4635    0.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4261    1.3491    0.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7458    0.6166   -1.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3566   -1.5326   -0.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8226   -0.7290    1.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3991   -2.4852    0.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2181   -1.7337   -1.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7628   -1.6210    0.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8395   -0.6653    1.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7233    1.2795    0.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5868    1.6150    1.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3435    0.0529    0.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3468    1.4361   -0.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5335   -0.4825   -1.7109 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  2  0
  8 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  7 25  1  0
 10 26  1  0
M  END
Download

3D SDF for HMDB0031587 (2-Methylheptanoic acid)

  Mrv0541 02241215432D          

 10  9  0  0  0  0            999 V2000
    1.4430    0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4430    1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7005    1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0420    1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0420    0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7005   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4430    0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0420   -1.4430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7005   -1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4430   -1.4430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031587

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H16O2/c1-3-4-5-6-7(2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)

> <INCHI_KEY>
NKBWMBRPILTCRD-UHFFFAOYSA-N

> <FORMULA>
C8H16O2

> <MOLECULAR_WEIGHT>
144.2114

> <EXACT_MASS>
144.115029756

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
17.11820850894355

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylheptanoic acid

> <ALOGPS_LOGP>
2.61

> <JCHEM_LOGP>
2.7984510709999997

> <ALOGPS_LOGS>
-2.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.148228133398498

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
40.249100000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.46e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methylheptanoic acid

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0031587 (2-Methylheptanoic acid)

HMDB0031587
     RDKit          3D
2-Methylheptanoic acid
 26 25  0  0  0  0  0  0  0  0999 V2000
    3.4099    0.7653   -0.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9018    0.5116   -0.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5951   -0.7985    0.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2883   -1.4285    0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9594   -0.8298    0.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4013    0.4399   -0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7428    0.9087    0.4852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6132    0.3575   -1.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9754    1.0681   -2.3888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5651   -0.5544   -2.0297 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355    1.8405   -0.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0014    0.1562   -0.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5932    0.4635    0.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4261    1.3491    0.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7458    0.6166   -1.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3566   -1.5326   -0.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8226   -0.7290    1.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3991   -2.4852    0.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2181   -1.7337   -1.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7628   -1.6210    0.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8395   -0.6653    1.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7233    1.2795    0.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5868    1.6150    1.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3435    0.0529    0.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3468    1.4361   -0.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5335   -0.4825   -1.7109 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  2  0
  8 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  7 25  1  0
 10 26  1  0
M  END
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PDB for HMDB0031587 (2-Methylheptanoic 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       2.694   0.384   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.694   1.924   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.308   2.694   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.078   1.924   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.078   0.384   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.308  -0.384   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.694   0.384   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.078  -2.694   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.308  -1.924   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.694  -2.694   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6                                                            
CONECT    8    9                                                            
CONECT    9    6    8   10                                                  
CONECT   10    9                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for HMDB0031587 (2-Methylheptanoic acid)

COMPND    HMDB0031587
HETATM    1  C1  UNL     1       3.410   0.765  -0.086  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.902   0.512  -0.418  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.595  -0.799   0.194  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.288  -1.429   0.040  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.959  -0.830   0.506  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.401   0.440  -0.102  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.743   0.909   0.485  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.613   0.357  -1.569  1.00  0.00           C  
HETATM    9  O1  UNL     1      -0.975   1.068  -2.389  1.00  0.00           O  
HETATM   10  O2  UNL     1      -2.565  -0.554  -2.030  1.00  0.00           O  
HETATM   11  H1  UNL     1       3.635   1.841  -0.205  1.00  0.00           H  
HETATM   12  H2  UNL     1       4.001   0.156  -0.774  1.00  0.00           H  
HETATM   13  H3  UNL     1       3.593   0.464   0.968  1.00  0.00           H  
HETATM   14  H4  UNL     1       1.426   1.349   0.150  1.00  0.00           H  
HETATM   15  H5  UNL     1       1.746   0.617  -1.484  1.00  0.00           H  
HETATM   16  H6  UNL     1       2.357  -1.533  -0.248  1.00  0.00           H  
HETATM   17  H7  UNL     1       1.823  -0.729   1.307  1.00  0.00           H  
HETATM   18  H8  UNL     1       0.399  -2.485   0.503  1.00  0.00           H  
HETATM   19  H9  UNL     1       0.218  -1.734  -1.070  1.00  0.00           H  
HETATM   20  H10 UNL     1      -1.763  -1.621   0.492  1.00  0.00           H  
HETATM   21  H11 UNL     1      -0.840  -0.665   1.634  1.00  0.00           H  
HETATM   22  H12 UNL     1      -0.723   1.280   0.100  1.00  0.00           H  
HETATM   23  H13 UNL     1      -2.587   1.615   1.324  1.00  0.00           H  
HETATM   24  H14 UNL     1      -3.343   0.053   0.840  1.00  0.00           H  
HETATM   25  H15 UNL     1      -3.347   1.436  -0.281  1.00  0.00           H  
HETATM   26  H16 UNL     1      -3.534  -0.483  -1.711  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3   14   15
CONECT    3    4   16   17
CONECT    4    5   18   19
CONECT    5    6   20   21
CONECT    6    7    8   22
CONECT    7   23   24   25
CONECT    8    9    9   10
CONECT   10   26
END
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SMILES for HMDB0031587 (2-Methylheptanoic acid)

CCCCCC(C)C(O)=O
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INCHI for HMDB0031587 (2-Methylheptanoic acid)

InChI=1S/C8H16O2/c1-3-4-5-6-7(2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-MethylheptanoateGenerator
2-Methyl-heptanoic acidHMDB
2-Methylenanthic acidHMDB
alpha-Methylheptanoic acidHMDB
Amylmethylacetic acidHMDB
FEMA 2706HMDB
Methylamylacetic acidHMDB
Chemical FormulaC8H16O2
Average Molecular Weight144.2114
Monoisotopic Molecular Weight144.115029756
IUPAC Name2-methylheptanoic acid
Traditional Name2-methylheptanoic acid
CAS Registry Number1188-02-9
SMILES
CCCCCC(C)C(O)=O
InChI Identifier
InChI=1S/C8H16O2/c1-3-4-5-6-7(2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)
InChI KeyNKBWMBRPILTCRD-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 effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting Point15.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Boiling Point140.00 °C. @ 30.00 mm HgThe Good Scents Company Information System
Water Solubility0 slightlyThe Good Scents Company Information System
LogP2.579 (est)The Good Scents Company Information System
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 IDFDB008214
KNApSAcK IDNot Available
Chemspider ID13821
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14475
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1029221
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 ]
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