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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:07:16 UTC

Update Date

2023-02-21 17:26:08 UTC

HMDB ID

HMDB0037864

Secondary Accession Numbers

HMDB37864

Metabolite Identification

Common Name

4-Ethyl-5-pentyloxazole

Description

4-Ethyl-5-pentyloxazole belongs to the class of organic compounds known as 4,5-disubstituted oxazoles. 4,5-disubstituted oxazoles are compounds containing an oxazole ring substituted at positions 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. 4-Ethyl-5-pentyloxazole has been detected, but not quantified in, garden tomatoes (Solanum lycopersicum). This could make 4-ethyl-5-pentyloxazole a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 4-Ethyl-5-pentyloxazole.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0037864
     RDKit          3D
4-Ethyl-5-pentyloxazole
 29 29  0  0  0  0  0  0  0  0999 V2000
    4.0783   -1.1923   -0.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9317   -0.1680   -0.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0001   -0.6350    0.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8124    0.2675    0.8812 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0519    0.2904   -0.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1381    1.1721   -0.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1974    2.4103   -0.6880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3552    2.9394   -0.3915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0822    2.0159    0.2596 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3356    0.9016    0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7940   -0.3579    0.9840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2213   -1.3014   -0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8185   -0.9444   -1.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6199   -2.1772   -0.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5382   -1.1799    0.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4031   -0.2936   -1.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2978    0.8542   -0.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5942   -0.7219    1.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6777   -1.6733    0.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1645   -0.0296    1.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1889    1.3012    1.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2111   -0.7233   -0.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7044    0.7624   -1.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7455    3.9276   -0.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0430   -0.8407    1.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6899   -0.1480    1.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4863   -1.2917   -0.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3995   -2.3201    0.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1825   -0.8441   -0.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10  6  2  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  8 24  1  0
 11 25  1  0
 11 26  1  0
 12 27  1  0
 12 28  1  0
 12 29  1  0
M  END

HMDB0037864
     RDKit          3D
4-Ethyl-5-pentyloxazole
 29 29  0  0  0  0  0  0  0  0999 V2000
    4.0783   -1.1923   -0.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9317   -0.1680   -0.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0001   -0.6350    0.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8124    0.2675    0.8812 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0519    0.2904   -0.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1381    1.1721   -0.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1974    2.4103   -0.6880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3552    2.9394   -0.3915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0822    2.0159    0.2596 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3356    0.9016    0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7940   -0.3579    0.9840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2213   -1.3014   -0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8185   -0.9444   -1.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6199   -2.1772   -0.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5382   -1.1799    0.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4031   -0.2936   -1.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2978    0.8542   -0.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5942   -0.7219    1.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6777   -1.6733    0.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1645   -0.0296    1.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1889    1.3012    1.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2111   -0.7233   -0.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7044    0.7624   -1.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7455    3.9276   -0.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0430   -0.8407    1.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6899   -0.1480    1.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4863   -1.2917   -0.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3995   -2.3201    0.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1825   -0.8441   -0.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10  6  2  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  8 24  1  0
 11 25  1  0
 11 26  1  0
 12 27  1  0
 12 28  1  0
 12 29  1  0
M  END

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       8.579   7.928   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.052   5.320   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.114   7.452   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.386   6.090   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.720   5.320   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.053   6.090   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.054   3.468   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.794   5.946   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.387   5.320   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       7.824   4.801   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0       5.548   3.788   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    9                                                       
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6   10                                                       
CONECT    8   11   12                                                       
CONECT    9    4   10   11                                                  
CONECT   10    7    9   12                                                  
CONECT   11    8    9                                                       
CONECT   12    8   10                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

COMPND    HMDB0037864
HETATM    1  C1  UNL     1       4.078  -1.192  -0.411  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.932  -0.168  -0.384  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.000  -0.635   0.706  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.812   0.268   0.881  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.052   0.290  -0.429  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.138   1.172  -0.254  1.00  0.00           C  
HETATM    7  O1  UNL     1      -1.197   2.410  -0.688  1.00  0.00           O  
HETATM    8  C7  UNL     1      -2.355   2.939  -0.391  1.00  0.00           C  
HETATM    9  N1  UNL     1      -3.082   2.016   0.260  1.00  0.00           N  
HETATM   10  C8  UNL     1      -2.336   0.902   0.354  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.794  -0.358   0.984  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.221  -1.301  -0.137  1.00  0.00           C  
HETATM   13  H1  UNL     1       4.819  -0.944  -1.197  1.00  0.00           H  
HETATM   14  H2  UNL     1       3.620  -2.177  -0.585  1.00  0.00           H  
HETATM   15  H3  UNL     1       4.538  -1.180   0.604  1.00  0.00           H  
HETATM   16  H4  UNL     1       2.403  -0.294  -1.364  1.00  0.00           H  
HETATM   17  H5  UNL     1       3.298   0.854  -0.255  1.00  0.00           H  
HETATM   18  H6  UNL     1       2.594  -0.722   1.658  1.00  0.00           H  
HETATM   19  H7  UNL     1       1.678  -1.673   0.418  1.00  0.00           H  
HETATM   20  H8  UNL     1       0.164  -0.030   1.704  1.00  0.00           H  
HETATM   21  H9  UNL     1       1.189   1.301   1.109  1.00  0.00           H  
HETATM   22  H10 UNL     1      -0.211  -0.723  -0.730  1.00  0.00           H  
HETATM   23  H11 UNL     1       0.704   0.762  -1.219  1.00  0.00           H  
HETATM   24  H12 UNL     1      -2.745   3.928  -0.592  1.00  0.00           H  
HETATM   25  H13 UNL     1      -2.043  -0.841   1.627  1.00  0.00           H  
HETATM   26  H14 UNL     1      -3.690  -0.148   1.611  1.00  0.00           H  
HETATM   27  H15 UNL     1      -2.486  -1.292  -0.959  1.00  0.00           H  
HETATM   28  H16 UNL     1      -3.399  -2.320   0.262  1.00  0.00           H  
HETATM   29  H17 UNL     1      -4.182  -0.844  -0.523  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3   16   17
CONECT    3    4   18   19
CONECT    4    5   20   21
CONECT    5    6   22   23
CONECT    6    7   10   10
CONECT    7    8
CONECT    8    9    9   24
CONECT    9   10
CONECT   10   11
CONECT   11   12   25   26
CONECT   12   27   28   29
END

HMDB0037864
     RDKit          3D
4-Ethyl-5-pentyloxazole
 29 29  0  0  0  0  0  0  0  0999 V2000
    4.0783   -1.1923   -0.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9317   -0.1680   -0.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0001   -0.6350    0.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8124    0.2675    0.8812 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0519    0.2904   -0.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1381    1.1721   -0.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1974    2.4103   -0.6880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3552    2.9394   -0.3915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0822    2.0159    0.2596 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3356    0.9016    0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7940   -0.3579    0.9840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2213   -1.3014   -0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8185   -0.9444   -1.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6199   -2.1772   -0.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5382   -1.1799    0.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4031   -0.2936   -1.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2978    0.8542   -0.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5942   -0.7219    1.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6777   -1.6733    0.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1645   -0.0296    1.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1889    1.3012    1.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2111   -0.7233   -0.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7044    0.7624   -1.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7455    3.9276   -0.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0430   -0.8407    1.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6899   -0.1480    1.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4863   -1.2917   -0.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3995   -2.3201    0.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1825   -0.8441   -0.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10  6  2  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  8 24  1  0
 11 25  1  0
 11 26  1  0
 12 27  1  0
 12 28  1  0
 12 29  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₀H₁₇NO

Average Molecular Weight

167.2481

Monoisotopic Molecular Weight

167.131014171

IUPAC Name

4-ethyl-5-pentyl-1,3-oxazole

Traditional Name

4-ethyl-5-pentyl-1,3-oxazole

CAS Registry Number

79886-43-4

SMILES

CCCCCC1=C(CC)N=CO1

InChI Identifier

InChI=1S/C10H17NO/c1-3-5-6-7-10-9(4-2)11-8-12-10/h8H,3-7H2,1-2H3

InChI Key

YDGSSDOFWZDPLT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 4,5-disubstituted oxazoles. 4,5-Disubstituted oxazoles are compounds containing an oxazole ring substituted at positions 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.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Oxazoles

Direct Parent

4,5-disubstituted oxazoles

Alternative Parents

Substituents

4,5-disubstituted 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 Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0037864)
Cell membrane (HMDB: HMDB0037864)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037864)

Source

Exogenous

Food

Food (HMDB: HMDB0037864)

Vegetable

Fruit vegetable

Garden tomato (FooDB: FOOD00171)

Endogenous

Plant

Plant (HMDB: HMDB0037864)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0037864)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.11 g/L	ALOGPS
logP	3.78	ALOGPS
logP	2.8	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Basic)	1.07	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.03 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	49.46 m³·mol⁻¹	ChemAxon
Polarizability	20.23 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	138.781	31661259
DarkChem	[M-H]-	137.261	31661259
DeepCCS	[M+H]+	145.327	30932474
DeepCCS	[M-H]-	141.853	30932474
DeepCCS	[M-2H]-	179.44	30932474
DeepCCS	[M+Na]+	154.734	30932474
AllCCS	[M+H]+	139.2	32859911
AllCCS	[M+H-H2O]+	134.9	32859911
AllCCS	[M+NH4]+	143.2	32859911
AllCCS	[M+Na]+	144.4	32859911
AllCCS	[M-H]-	143.6	32859911
AllCCS	[M+Na-2H]-	144.9	32859911
AllCCS	[M+HCOO]-	146.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-Ethyl-5-pentyloxazole	CCCCCC1=C(CC)N=CO1	1522.5	Standard polar	33892256
4-Ethyl-5-pentyloxazole	CCCCCC1=C(CC)N=CO1	1204.0	Standard non polar	33892256
4-Ethyl-5-pentyloxazole	CCCCCC1=C(CC)N=CO1	1174.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Ethyl-5-pentyloxazole GC-MS (Non-derivatized) - 70eV, Positive	splash10-002o-9700000000-4a38485b800b076b4a4b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Ethyl-5-pentyloxazole GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Ethyl-5-pentyloxazole 10V, Positive-QTOF	splash10-014i-0900000000-9408727c8096e47b9a4d	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Ethyl-5-pentyloxazole 20V, Positive-QTOF	splash10-066r-8900000000-c738806448f12ce5369b	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Ethyl-5-pentyloxazole 40V, Positive-QTOF	splash10-0k96-9000000000-d019eb33107a197ef8e1	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Ethyl-5-pentyloxazole 10V, Negative-QTOF	splash10-014i-0900000000-883d4e150d3a1e5eaff9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Ethyl-5-pentyloxazole 20V, Negative-QTOF	splash10-014i-9700000000-6dbf1149d5efe727c0d2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Ethyl-5-pentyloxazole 40V, Negative-QTOF	splash10-0udi-9200000000-0c7caf4d544c3126d227	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Ethyl-5-pentyloxazole 10V, Positive-QTOF	splash10-01bc-9600000000-168e6514afc72bdeb190	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Ethyl-5-pentyloxazole 20V, Positive-QTOF	splash10-00kg-9600000000-3c95f9d36eb48f37f56a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Ethyl-5-pentyloxazole 40V, Positive-QTOF	splash10-052f-9000000000-56648e692eb44f115ad0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Ethyl-5-pentyloxazole 10V, Negative-QTOF	splash10-014i-0900000000-71a861186ef7b1738268	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Ethyl-5-pentyloxazole 20V, Negative-QTOF	splash10-014i-4900000000-577329608cb8cae5c7bf	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Ethyl-5-pentyloxazole 40V, Negative-QTOF	splash10-00kf-9100000000-f1f94a3309b13e70afb9	2021-09-25	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB017017

KNApSAcK ID

Not Available

Chemspider ID

30777208

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

54303054

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1118561

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 4-Ethyl-5-pentyloxazole (HMDB0037864)

MOL for HMDB0037864 (4-Ethyl-5-pentyloxazole)

3D MOL for HMDB0037864 (4-Ethyl-5-pentyloxazole)

3D SDF for HMDB0037864 (4-Ethyl-5-pentyloxazole)

3D-SDF for HMDB0037864 (4-Ethyl-5-pentyloxazole)

PDB for HMDB0037864 (4-Ethyl-5-pentyloxazole)

3D PDB for HMDB0037864 (4-Ethyl-5-pentyloxazole)

SMILES for HMDB0037864 (4-Ethyl-5-pentyloxazole)

INCHI for HMDB0037864 (4-Ethyl-5-pentyloxazole)

Structure for HMDB0037864 (4-Ethyl-5-pentyloxazole)

3D Structure for HMDB0037864 (4-Ethyl-5-pentyloxazole)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra