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Showing NP-Card for 4-Butyloxazole (NP0049062)

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Record Information
Version2.0
Created at2022-03-17 21:06:31 UTC
Updated at2022-03-17 21:06:31 UTC
NP-MRD IDNP0049062
Secondary Accession NumbersNone
Natural Product Identification
Common Name4-Butyloxazole
Description4-Butyloxazole belongs to the class of organic compounds known as oxazoles. Oxazoles are compounds containing an oxazole ring, which is a five-membered aromatic heterocycle with one oxygen, one nitrogen, and three carbon atoms. Isomers include 1,2-oxazole and 1,3-oxazole. 4-Butyloxazole is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, 4-Butyloxazole has been detected, but not quantified in, garden tomato. This could make 4-butyloxazole a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0049062 (4-Butyloxazole)


  Mrv0541 05061310212D          

  9  9  0  0  0  0            999 V2000
    1.9967    3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  7  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  5  1  0  0  0  0
  9  6  1  0  0  0  0
M  END
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3D MOL for NP0049062 (4-Butyloxazole)

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3D SDF for NP0049062 (4-Butyloxazole)

  Mrv0541 05061310212D          

  9  9  0  0  0  0            999 V2000
    1.9967    3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  7  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  5  1  0  0  0  0
  9  6  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0049062

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCC1=COC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C7H11NO/c1-2-3-4-7-5-9-6-8-7/h5-6H,2-4H2,1H3

> <INCHI_KEY>
NREHHAUYDCWOQF-UHFFFAOYSA-N

> <FORMULA>
C7H11NO

> <MOLECULAR_WEIGHT>
125.1683

> <EXACT_MASS>
125.084063979

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
14.195949037324507

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-butyl-1,3-oxazole

> <ALOGPS_LOGP>
2.39

> <JCHEM_LOGP>
1.6361805466666668

> <ALOGPS_LOGS>
-1.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.4162935408380069

> <JCHEM_POLAR_SURFACE_AREA>
26.03

> <JCHEM_REFRACTIVITY>
35.187799999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.30e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-butyl-1,3-oxazole

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0049062 (4-Butyloxazole)
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PDB for NP0049062 (4-Butyloxazole)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       3.727   6.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.393   5.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.393   4.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -0.186   1.175   0.000  0.00  0.00           N+0
HETATM    9  O   UNK     0       1.830  -0.290   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    7                                                       
CONECT    5    7    9                                                       
CONECT    6    8    9                                                       
CONECT    7    4    5    8                                                  
CONECT    8    6    7                                                       
CONECT    9    5    6                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END

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3D PDB for NP0049062 (4-Butyloxazole)
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SMILES for NP0049062 (4-Butyloxazole)
CCCCC1=COC=N1
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INCHI for NP0049062 (4-Butyloxazole)
InChI=1S/C7H11NO/c1-2-3-4-7-5-9-6-8-7/h5-6H,2-4H2,1H3
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SynonymsNot Available
Chemical FormulaC7H11NO
Average Mass125.1683 Da
Monoisotopic Mass125.08406 Da
IUPAC Name4-butyl-1,3-oxazole
Traditional Name4-butyl-1,3-oxazole
CAS Registry Number79886-36-5
SMILES
CCCCC1=COC=N1
InChI Identifier
InChI=1S/C7H11NO/c1-2-3-4-7-5-9-6-8-7/h5-6H,2-4H2,1H3
InChI KeyNREHHAUYDCWOQF-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Solanum lycopersicumFooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Chemical Taxonomy
Description Belongs to the class of organic compounds known as oxazoles. Oxazoles are compounds containing an oxazole ring, which is a five-membered aromatic heterocycle with one  oxygen, one nitrogen, and three carbon atoms. Isomers include 1,2-oxazole and 1,3-oxazole.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassAzoles  
Sub ClassOxazoles  
Direct ParentOxazoles  
Alternative Parents
Substituents
  • Heteroaromatic compound
    • 

  • Oxazole
    • 

  • Oxacycle
    • 

  • Azacycle
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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
logP2.39ALOGPS
logP1.64ChemAxon
logS-1.5ALOGPS
pKa (Strongest Basic)0.42ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.03 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity35.19 m³·mol⁻¹ChemAxon
Polarizability14.2 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0038288  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB017614  
KNApSAcK IDNot Available
Chemspider ID14172747  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound17979794  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available