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Showing NP-Card for Pentanamide (NP0331905)

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Record Information
Version1.0
Created at2023-10-04 16:00:16 UTC
Updated at2024-04-19 09:55:24 UTC
NP-MRD IDNP0331905
Secondary Accession NumbersNone
Natural Product Identification
Common NamePentanamide
DescriptionPentanamide, also known as valeramide, 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, pentanamide is considered to be a fatty amide lipid molecule. It was first documented in 2014 (PMID: 24938779). Pentanamide is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0331905 (Pentanamide)


  Mrv1652304272018432D          

  7  6  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
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    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
  5  7  1  0  0  0  0
M  END
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3D MOL for NP0331905 (Pentanamide)

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3D SDF for NP0331905 (Pentanamide)

  Mrv1652304272018432D          

  7  6  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
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    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
  5  7  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0331905

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCC(O)=N

> <INCHI_IDENTIFIER>
InChI=1S/C5H11NO/c1-2-3-4-5(6)7/h2-4H2,1H3,(H2,6,7)

> <INCHI_KEY>
IPWFJLQDVFKJDU-UHFFFAOYSA-N

> <FORMULA>
C5H11NO

> <MOLECULAR_WEIGHT>
101.149

> <EXACT_MASS>
101.084063978

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
11.746638854546513

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pentanimidic acid

> <ALOGPS_LOGP>
0.47

> <JCHEM_LOGP>
-1.2659273825629798

> <ALOGPS_LOGS>
-1.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.32214052451826936

> <JCHEM_PKA_STRONGEST_BASIC>
13.973625359262988

> <JCHEM_POLAR_SURFACE_AREA>
44.08

> <JCHEM_REFRACTIVITY>
39.2314

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.95e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pentanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0331905 (Pentanamide)
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PDB for NP0331905 (Pentanamide)
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  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       6.668   0.770   0.000  0.00  0.00           N+0
HETATM    7  O   UNK     0       5.335  -1.540   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    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END

Download
3D PDB for NP0331905 (Pentanamide)
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SMILES for NP0331905 (Pentanamide)
CCCCC(O)=N
Download
INCHI for NP0331905 (Pentanamide)
InChI=1S/C5H11NO/c1-2-3-4-5(6)7/h2-4H2,1H3,(H2,6,7)
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Synonyms
ValueSource
N-ValeramideChEBI
ValeramideChEBI
PentanimidateGenerator
Chemical FormulaC5H11NO
Average Mass101.1490 Da
Monoisotopic Mass101.08406 Da
IUPAC Namepentanimidic acid
Traditional Namepentanimidic acid
CAS Registry NumberNot Available
SMILES
CCCCC(O)=N
InChI Identifier
InChI=1S/C5H11NO/c1-2-3-4-5(6)7/h2-4H2,1H3,(H2,6,7)
InChI KeyIPWFJLQDVFKJDU-UHFFFAOYSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
HMBC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)bgnzk@missouri.eduMU Metabolomics Center, University of Missouri, Columbia. MO, USADr. Bharat Goel2023-10-04View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)bgnzk@missouri.eduMU Metabolomics Center, University of Missouri, Columbia. MO, USADr. Bharat Goel2023-10-04View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)bgnzk@missouri.eduMU Metabolomics Center, University of Missouri, Columbia. MO, USADr. Bharat Goel2023-10-04View Spectrum
1D NMR[13C, ] NMR Spectrum (2D, 201 MHz, CD3OD, experimental)bgnzk@missouri.eduMU Metabolomics Center, University of Missouri, Columbia. MO, USADr. Bharat Goel2023-10-04View Spectrum
1D NMR[1H, ] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)bgnzk@missouri.eduMU Metabolomics Center, University of Missouri, Columbia. MO, USADr. Bharat Goel2023-10-04View Spectrum
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 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
logP0.47ALOGPS
logP-1.3ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)0.32ChemAxon
pKa (Strongest Basic)13.97ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area44.08 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity39.23 m³·mol⁻¹ChemAxon
Polarizability11.75 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC01842  
BioCyc IDCPD-586  
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12298  
PDB IDNot Available
ChEBI ID16459  
Good Scents IDNot Available
References
General References
  1. Raoufmoghaddam S, Rood MT, Buijze FK, Drent E, Bouwman E: Catalytic conversion of gamma-valerolactone to epsilon-caprolactam: towards nylon from renewable feedstock. ChemSusChem. 2014 Jul;7(7):1984-90. doi: 10.1002/cssc.201301397. Epub 2014 Jun  17. [PubMed:24938779  ]