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Showing NP-Card for butanimidic acid (NP0240542)

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Record Information
Version2.0
Created at2022-09-07 00:23:38 UTC
Updated at2022-09-07 00:23:38 UTC
NP-MRD IDNP0240542
Secondary Accession NumbersNone
Natural Product Identification
Common Namebutanimidic acid
DescriptionButyramide, also known as C3H7C(O)NH2 or N-butanamide, belongs to the class of organic compounds known as fatty amides. These are carboxylic acid amide derivatives of fatty acids, that are formed from a fatty acid and an amine. Thus, butyramide is considered to be a fatty amide lipid molecule. A monocarboxylic acid amide obtained by formal condensation of butanoic acid and ammonia. Butyramide is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Butyramide is a nutty tasting compound. Outside of the human body,.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0240542 (butanimidic acid)


  Mrv1652304272018432D          

  6  5  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    1.2375    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  2  0  0  0  0
  4  6  1  0  0  0  0
M  END
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3D MOL for NP0240542 (butanimidic acid)

     RDKit          3D

 15 14  0  0  0  0  0  0  0  0999 V2000
    1.7783   -1.8500    0.9547 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1082   -1.2228    0.4614 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3001    0.0376    0.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4362    0.6148    0.8544 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3074    0.8524   -0.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8552    0.0570   -0.8779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6268   -0.6430    0.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4997    1.5648    1.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0793    1.6998    0.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8044    1.3094   -1.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5299   -0.6819   -1.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5451    0.7518   -1.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0977   -0.6842    1.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6124   -0.1341    0.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8877   -1.6716   -0.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0
  6  5  1  0
  5  3  1  0
  3  4  1  0
  3  2  2  0
  7 13  1  0
  7 14  1  0
  7 15  1  0
  6 11  1  0
  6 12  1  0
  5  9  1  0
  5 10  1  0
  4  8  1  0
  2  1  1  0
M  END
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3D SDF for NP0240542 (butanimidic acid)


  Mrv1652304272018432D          

  6  5  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    1.2375    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  2  0  0  0  0
  4  6  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0240542

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC(O)=N

> <INCHI_IDENTIFIER>
InChI=1S/C4H9NO/c1-2-3-4(5)6/h2-3H2,1H3,(H2,5,6)

> <INCHI_KEY>
DNSISZSEWVHGLH-UHFFFAOYSA-N

> <FORMULA>
C4H9NO

> <MOLECULAR_WEIGHT>
87.1204

> <EXACT_MASS>
87.068413915

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
9.611627271998472

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
butanamide

> <ALOGPS_LOGP>
-0.11

> <JCHEM_LOGP>
0.11481618399999992

> <ALOGPS_LOGS>
-1.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.96057135799394

> <JCHEM_PKA_STRONGEST_BASIC>
-1.512295169198965

> <JCHEM_POLAR_SURFACE_AREA>
43.09

> <JCHEM_REFRACTIVITY>
23.693800000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.33e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butyramide

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0240542 (butanimidic acid)

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PDB for NP0240542 (butanimidic acid)
HEADER    PROTEIN                                 27-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-APR-20         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       5.335   0.000   0.000  0.00  0.00           N+0
HETATM    6  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END

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3D PDB for NP0240542 (butanimidic acid)
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SMILES for NP0240542 (butanimidic acid)
CCCC(O)=N
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INCHI for NP0240542 (butanimidic acid)
InChI=1S/C4H9NO/c1-2-3-4(5)6/h2-3H2,1H3,(H2,5,6)
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Synonyms
ValueSource
Butanoic acid, amideChEBI
ButyramidChEBI
ButyrylamideChEBI
C3H7C(O)NH2ChEBI
N-ButanamideChEBI
N-ButylamideChEBI
N-ButyramideChEBI
N-C3H7C(O)NH2ChEBI
Butanoate, amideGenerator
ButanamideHMDB
Butanimidic acidHMDB
Chemical FormulaC4H9NO
Average Mass87.1204 Da
Monoisotopic Mass87.06841 Da
IUPAC Namebutanamide
Traditional Namebutyramide
CAS Registry NumberNot Available
SMILES
CCCC(O)=N
InChI Identifier
InChI=1S/C4H9NO/c1-2-3-4(5)6/h2-3H2,1H3,(H2,5,6)
InChI KeyDNSISZSEWVHGLH-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 OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty amides. These are carboxylic acid amide derivatives of fatty acids, that are formed from a fatty acid and an amine.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty amides  
Direct ParentFatty amides  
Alternative Parents
Substituents
  • Fatty amide
    • 

  • Primary carboxylic acid amide
    • 

  • Carboxamide group
    • 

  • Carboxylic acid derivative
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Organonitrogen 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
logP-0.11ALOGPS
logP0.11ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)16.96ChemAxon
pKa (Strongest Basic)-1.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area43.09 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity23.69 m³·mol⁻¹ChemAxon
Polarizability9.61 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0033870  
DrugBank IDDB02121  
Phenol Explorer Compound IDNot Available
FoodDB IDFDB012058  
KNApSAcK IDNot Available
Chemspider ID10464  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkButanamide  
METLIN IDNot Available
PubChem Compound10927  
PDB IDBMD  
ChEBI ID50724  
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]