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Showing NP-Card for 3-methyl valeric acid (NP0300649)

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Record Information
Version2.0
Created at2022-09-10 13:09:44 UTC
Updated at2022-09-10 13:09:45 UTC
NP-MRD IDNP0300649
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-methyl valeric acid
Description3-Methylpentanoic acid, also known as (+/-)-3-methylvaleric acid or fema 3437, 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. 3-methyl valeric acid is found in Annona reticulata, Pelargonium graveolens, Sauromatum venosum, Valeriana jatamansi and Valeriana officinalis. 3-Methylpentanoic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0300649 (3-methyl valeric acid)


  Mrv0541 02241216162D          

  8  7  0  0  0  0            999 V2000
   -4.2429   -3.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5284   -4.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8139   -3.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0994   -4.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3850   -3.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6705   -4.3165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8139   -3.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3850   -3.0790    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  2  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
M  END
Download

3D MOL for NP0300649 (3-methyl valeric acid)

     RDKit          3D

 20 19  0  0  0  0  0  0  0  0999 V2000
   -1.9017   -0.8356    0.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1886    0.2707   -0.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0288    0.7611    0.4589 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6697    1.8750   -0.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0268   -0.2903    0.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5749   -0.9939   -0.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4189   -0.4897   -1.1819 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1599   -2.2865   -0.6927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5874   -1.8259    0.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7940   -0.7961    1.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9869   -0.7569    0.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8987    1.1103   -0.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9148   -0.0633   -1.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3126    1.2041    1.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6183    2.2038    0.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8607    1.5026   -1.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0611    2.7119   -0.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9079    0.2444    1.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6884   -1.0004    1.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6914   -2.5452   -1.5394 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
  3  5  1  0
  5  6  1  0
  6  8  1  0
  6  7  2  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  3 14  1  1
  4 15  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  8 20  1  0
M  END
Download

3D SDF for NP0300649 (3-methyl valeric acid)


  Mrv0541 02241216162D          

  8  7  0  0  0  0            999 V2000
   -4.2429   -3.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5284   -4.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8139   -3.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0994   -4.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3850   -3.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6705   -4.3165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8139   -3.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3850   -3.0790    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  2  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0300649

> <DATABASE_NAME>
NP-MRD

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

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

> <INCHI_KEY>
IGIDLTISMCAULB-UHFFFAOYSA-N

> <FORMULA>
C6H12O2

> <MOLECULAR_WEIGHT>
116.1583

> <EXACT_MASS>
116.083729628

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
12.959751216551123

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methylpentanoic acid

> <ALOGPS_LOGP>
1.82

> <JCHEM_LOGP>
1.6533465589999996

> <ALOGPS_LOGS>
-0.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.086507461266978

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
31.0212

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methyl valeric acid

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0300649 (3-methyl valeric acid)

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PDB for NP0300649 (3-methyl valeric 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      -7.920  -7.287   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.586  -8.057   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.253  -7.287   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.919  -8.057   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.585  -7.287   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.252  -8.057   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -5.253  -5.747   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.585  -5.747   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5                                                            
CONECT    7    3                                                            
CONECT    8    5                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END

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3D PDB for NP0300649 (3-methyl valeric acid)
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SMILES for NP0300649 (3-methyl valeric acid)
CCC(C)CC(O)=O
Download
INCHI for NP0300649 (3-methyl valeric acid)
InChI=1S/C6H12O2/c1-3-5(2)4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
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View in JSmol
Synonyms
ValueSource
3-MethylpentanoateGenerator
(+/-)-3-methylvaleric acidHMDB
2-Methylbutane-1-carboxylic acidHMDB
3-Methyl pentanoic acidHMDB
3-Methyl-N-pentanoic acidHMDB
3-Methyl-pentanoic acidHMDB
3-Methyl-valeric acidHMDB
3-Methylvaleric acidHMDB
beta-Methylvaleric acidHMDB
FEMA 3437HMDB
Sec-butylacetic acidHMDB
3-MethylvalerateHMDB
3-Methyl valerateGenerator
(±)-3-methylpentanoateGenerator
Chemical FormulaC6H12O2
Average Mass116.1583 Da
Monoisotopic Mass116.08373 Da
IUPAC Name3-methylpentanoic acid
Traditional Name3-methyl valeric acid
CAS Registry NumberNot Available
SMILES
CCC(C)CC(O)=O
InChI Identifier
InChI=1S/C6H12O2/c1-3-5(2)4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
InChI KeyIGIDLTISMCAULB-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Annona reticulataLOTUS Database
Pelargonium graveolensLOTUS Database
Sauromatum venosumLOTUS Database
Valeriana jatamansiLOTUS Database
Valeriana officinalisLOTUS Database
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
logP1.82ALOGPS
logP1.65ChemAxon
logS-0.99ALOGPS
pKa (Strongest Acidic)5.09ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity31.02 m³·mol⁻¹ChemAxon
Polarizability12.96 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0033774  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB012545  
KNApSAcK IDNot Available
Chemspider ID7469  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7755  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]