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Showing NP-Card for 2-Methylpentanoic acid (NP0047285)

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Record Information
Version2.0
Created at2022-03-17 20:37:38 UTC
Updated at2022-03-17 20:37:38 UTC
NP-MRD IDNP0047285
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-Methylpentanoic acid
Description(±)-2-Methylpentanoic acid, also known as (+/-)-2-methylvaleric acid or 2-methylvalerate, belongs to the class of organic compounds known as methyl-branched fatty acids. These are fatty acids with an acyl chain that has a methyl branch. Usually, they are saturated and contain only one or more methyl group. However, branches other than methyl may be present (±)-2-Methylpentanoic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral (±)-2-Methylpentanoic acid is a cheese and sour tasting compound. Outside of the human body, (±)-2-Methylpentanoic acid has been detected, but not quantified in, pepper (spice). 2-Methylpentanoic acid is found in Pelargonium graveolens. This could make (±)-2-methylpentanoic acid a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0047285 (2-Methylpentanoic acid)


  Mrv0541 02241214422D          

  8  7  0  0  0  0            999 V2000
    1.4032   -0.8419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6808   -0.4408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0402   -0.8419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4032    0.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6815    0.4408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0402    0.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6808    0.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4032    0.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  7  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
  7  8  1  0  0  0  0
M  END
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3D MOL for NP0047285 (2-Methylpentanoic acid)

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3D SDF for NP0047285 (2-Methylpentanoic acid)

  Mrv0541 02241214422D          

  8  7  0  0  0  0            999 V2000
    1.4032   -0.8419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6808   -0.4408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0402   -0.8419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4032    0.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6815    0.4408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0402    0.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6808    0.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4032    0.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  7  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
  7  8  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0047285

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O2/c1-3-4-5(2)6(7)8/h5H,3-4H2,1-2H3,(H,7,8)

> <INCHI_KEY>
OVBFMEVBMNZIBR-UHFFFAOYSA-N

> <FORMULA>
C6H12O2

> <MOLECULAR_WEIGHT>
116.1583

> <EXACT_MASS>
116.083729628

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
12.847118501354782

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylpentanoic acid

> <ALOGPS_LOGP>
1.79

> <JCHEM_LOGP>
1.9093137409999996

> <ALOGPS_LOGS>
-0.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.045469057800127

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
31.0471

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.55e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pentanoic acid, 2-methyl-

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0047285 (2-Methylpentanoic acid)
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PDB for NP0047285 (2-Methylpentanoic 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  O   UNK     0       2.619  -1.572   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.271  -0.823   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.075  -1.572   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -2.619   1.572   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.272   0.823   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.075   1.421   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.271   0.673   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.619   1.572   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2                                                            
CONECT    4    5                                                            
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    2    6    8                                                  
CONECT    8    7                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END

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3D PDB for NP0047285 (2-Methylpentanoic acid)
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SMILES for NP0047285 (2-Methylpentanoic acid)
CCCC(C)C(O)=O
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INCHI for NP0047285 (2-Methylpentanoic acid)
InChI=1S/C6H12O2/c1-3-4-5(2)6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
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Synonyms
ValueSource
(±)-2-methylpentanoateGenerator
(+/-)-2-methylvaleric acidHMDB
2-MethylvalerateHMDB
2-Methylvaleric acidHMDB
2-Methyl valerateGenerator
2-MethylpentanoateGenerator
Chemical FormulaC6H12O2
Average Mass116.1583 Da
Monoisotopic Mass116.08373 Da
IUPAC Name2-methylpentanoic acid
Traditional Namepentanoic acid, 2-methyl-
CAS Registry Number97-61-0
SMILES
CCCC(C)C(O)=O
InChI Identifier
InChI=1S/C6H12O2/c1-3-4-5(2)6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
InChI KeyOVBFMEVBMNZIBR-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Pelargonium graveolensLOTUS Database
Piper nigrum L.FooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as methyl-branched fatty acids. These are fatty acids with an acyl chain that has a methyl branch. Usually, they are saturated and contain only one or more methyl group. However, branches other than methyl may be present.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty acids and conjugates  
Direct ParentMethyl-branched fatty acids  
Alternative Parents
Substituents
  • Methyl-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
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.79ALOGPS
logP1.91ChemAxon
logS-0.87ALOGPS
pKa (Strongest Acidic)5.05ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity31.05 m³·mol⁻¹ChemAxon
Polarizability12.85 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0031580  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB008203  
KNApSAcK IDNot Available
Chemspider ID7064  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7341  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References