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Showing NP-Card for 5-Ethyl-4-methyl-2-pentyloxazole (NP0048930)

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Record Information
Version2.0
Created at2022-03-17 21:04:26 UTC
Updated at2022-03-17 21:04:26 UTC
NP-MRD IDNP0048930
Secondary Accession NumbersNone
Natural Product Identification
Common Name5-Ethyl-4-methyl-2-pentyloxazole
Description5-Ethyl-4-methyl-2-pentyloxazole, also known as sporeamicin a or SRM-a, belongs to the class of organic compounds known as 2,4,5-trisubstituted oxazoles. 2,4,5-Trisubstituted oxazoles are compounds containing an oxazole ring substituted at positions 2, 4 and 5 only. Oxazole is a five-membered aromatic heterocycle with one oxygen, one nitrogen, and three carbon atoms. Isomers include 1,2-oxazole and 1,3-oxazole. 5-Ethyl-4-methyl-2-pentyloxazole is a moderately basic compound (based on its pKa). Outside of the human body, 5-Ethyl-4-methyl-2-pentyloxazole has been detected, but not quantified in, potato. This could make 5-ethyl-4-methyl-2-pentyloxazole a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0048930 (5-Ethyl-4-methyl-2-pentyloxazole)


  Mrv0541 05061310042D          

 13 13  0  0  0  0            999 V2000
   -0.6865    3.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3476    3.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1146    1.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0280    2.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0121    2.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7425    3.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4569    2.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1714    3.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7791    1.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1916    2.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8859    2.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9721    2.0293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6396    3.1853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  3  1  0  0  0  0
 10  5  1  0  0  0  0
 10  9  2  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 12 11  2  0  0  0  0
 13 10  1  0  0  0  0
 13 11  1  0  0  0  0
M  END
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3D MOL for NP0048930 (5-Ethyl-4-methyl-2-pentyloxazole)

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3D SDF for NP0048930 (5-Ethyl-4-methyl-2-pentyloxazole)

  Mrv0541 05061310042D          

 13 13  0  0  0  0            999 V2000
   -0.6865    3.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3476    3.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1146    1.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0280    2.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0121    2.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7425    3.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4569    2.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1714    3.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7791    1.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1916    2.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8859    2.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9721    2.0293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6396    3.1853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  3  1  0  0  0  0
 10  5  1  0  0  0  0
 10  9  2  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 12 11  2  0  0  0  0
 13 10  1  0  0  0  0
 13 11  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0048930

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC1=NC(C)=C(CC)O1

> <INCHI_IDENTIFIER>
InChI=1S/C11H19NO/c1-4-6-7-8-11-12-9(3)10(5-2)13-11/h4-8H2,1-3H3

> <INCHI_KEY>
CJVUTPBIHCDRQD-UHFFFAOYSA-N

> <FORMULA>
C11H19NO

> <MOLECULAR_WEIGHT>
181.2747

> <EXACT_MASS>
181.146664235

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
22.870404774511

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-ethyl-4-methyl-2-pentyl-1,3-oxazole

> <ALOGPS_LOGP>
4.25

> <JCHEM_LOGP>
2.9258976603333333

> <ALOGPS_LOGS>
-3.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.733624756423683

> <JCHEM_POLAR_SURFACE_AREA>
26.03

> <JCHEM_REFRACTIVITY>
53.9032

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-ethyl-4-methyl-2-pentyl-1,3-oxazole

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0048930 (5-Ethyl-4-methyl-2-pentyloxazole)
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PDB for NP0048930 (5-Ethyl-4-methyl-2-pentyloxazole)
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      -1.281   6.090   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.982   6.369   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.681   2.061   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.052   5.320   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.356   4.963   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.386   6.090   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.720   5.320   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.053   6.090   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.054   3.468   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.824   4.801   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.387   5.320   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       5.548   3.788   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0       6.794   5.946   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    9                                                            
CONECT    4    1    6                                                       
CONECT    5    2   10                                                       
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7   11                                                       
CONECT    9    3   10   12                                                  
CONECT   10    5    9   13                                                  
CONECT   11    8   12   13                                                  
CONECT   12    9   11                                                       
CONECT   13   10   11                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

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3D PDB for NP0048930 (5-Ethyl-4-methyl-2-pentyloxazole)
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SMILES for NP0048930 (5-Ethyl-4-methyl-2-pentyloxazole)
CCCCCC1=NC(C)=C(CC)O1
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INCHI for NP0048930 (5-Ethyl-4-methyl-2-pentyloxazole)
InChI=1S/C11H19NO/c1-4-6-7-8-11-12-9(3)10(5-2)13-11/h4-8H2,1-3H3
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Synonyms
ValueSource
Sporeamicin aHMDB
SRM-aHMDB
Chemical FormulaC11H19NO
Average Mass181.2747 Da
Monoisotopic Mass181.14666 Da
IUPAC Name5-ethyl-4-methyl-2-pentyl-1,3-oxazole
Traditional Name5-ethyl-4-methyl-2-pentyl-1,3-oxazole
CAS Registry Number84028-13-7
SMILES
CCCCCC1=NC(C)=C(CC)O1
InChI Identifier
InChI=1S/C11H19NO/c1-4-6-7-8-11-12-9(3)10(5-2)13-11/h4-8H2,1-3H3
InChI KeyCJVUTPBIHCDRQD-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Solanum tuberosumFooDB
    • 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 2,4,5-trisubstituted oxazoles. 2,4,5-Trisubstituted oxazoles are compounds containing an oxazole ring substituted at positions 2, 4 and 5 only. Oxazole 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 Parent2,4,5-trisubstituted oxazoles  
Alternative Parents
Substituents
  • 2,4,5-trisubstituted 1,3-oxazole
    • 

  • Heteroaromatic compound
    • 

  • 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
logP4.25ALOGPS
logP2.93ChemAxon
logS-3.4ALOGPS
pKa (Strongest Basic)1.73ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.03 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity53.9 m³·mol⁻¹ChemAxon
Polarizability22.87 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0037889  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB017042  
KNApSAcK IDNot Available
Chemspider ID458448  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound525788  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available