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Showing NP-Card for Ammonium isovalerate (NP0338431)

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Record Information
Version2.0
Created at2024-09-11 15:26:46 UTC
Updated at2024-09-11 15:26:46 UTC
NP-MRD IDNP0338431
Secondary Accession NumbersNone
Natural Product Identification
Common NameAmmonium isovalerate
DescriptionAmmonium isovalerate 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. Ammonium isovalerate is a very weakly acidic compound (based on its pKa). Ammonium isovalerate is an acid, cheesy, and fruity tasting compound. Outside of the human body, Ammonium isovalerate has been detected, but not quantified in, milk and milk products and nuts. This could make ammonium isovalerate a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338431 (Ammonium isovalerate)


  Mrv0541 02241220582D          

  8  6  0  0  0  0            999 V2000
   -1.4289   -0.4714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.7661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6682    0.0000    0.0000 N   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  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
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3D MOL for NP0338431 (Ammonium isovalerate)

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3D SDF for NP0338431 (Ammonium isovalerate)

  Mrv0541 02241220582D          

  8  6  0  0  0  0            999 V2000
   -1.4289   -0.4714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.7661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6682    0.0000    0.0000 N   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  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338431

> <DATABASE_NAME>
NP-MRD

> <SMILES>
N.CC(C)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H10O2.H3N/c1-4(2)3-5(6)7;/h4H,3H2,1-2H3,(H,6,7);1H3

> <INCHI_KEY>
RKCHCKMAQPJXBM-UHFFFAOYSA-N

> <FORMULA>
C5H13NO2

> <MOLECULAR_WEIGHT>
119.1622

> <EXACT_MASS>
119.094628665

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
11.013040000176389

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methylbutanoic acid amine

> <JCHEM_LOGP>
1.208777894

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.01023295557517

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
26.4202

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
isovaleric acid amine

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0338431 (Ammonium isovalerate)
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PDB for NP0338431 (Ammonium isovalerate)
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      -2.667  -0.880   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -1.334  -0.110   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.334   1.430   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       0.000  -0.880   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.110   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   1.430   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -0.880   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       6.847   0.000   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   12    0
END

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3D PDB for NP0338431 (Ammonium isovalerate)
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SMILES for NP0338431 (Ammonium isovalerate)
N.CC(C)CC(O)=O
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INCHI for NP0338431 (Ammonium isovalerate)
InChI=1S/C5H10O2.H3N/c1-4(2)3-5(6)7;/h4H,3H2,1-2H3,(H,6,7);1H3
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Synonyms
ValueSource
Ammonium isovaleric acidGenerator
Chemical FormulaC5H13NO2
Average Mass119.1622 Da
Monoisotopic Mass119.09463 Da
IUPAC Name3-methylbutanoic acid amine
Traditional Nameisovaleric acid amine
CAS Registry NumberNot Available
SMILES
N.CC(C)CC(O)=O
InChI Identifier
InChI=1S/C5H10O2.H3N/c1-4(2)3-5(6)7;/h4H,3H2,1-2H3,(H,6,7);1H3
InChI KeyRKCHCKMAQPJXBM-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
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 nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
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
logP1.21ChemAxon
pKa (Strongest Acidic)5.01ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity26.42 m³·mol⁻¹ChemAxon
Polarizability11.01 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0038039  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB017249  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61419  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available