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Showing metabocard for 2-Ethyl-2-oxazoline (HMDB0245112)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:12:58 UTC
Update Date2021-09-26 22:53:22 UTC
HMDB IDHMDB0245112
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-Ethyl-2-oxazoline
Description2-ethyl-4,5-dihydro-1,3-oxazole belongs to the class of organic compounds known as oxazolines. These are organic compounds containing 1,3-oxazoline, a five-membered ring with a nitrogen and an oxygen atoms at the 1- and 3-position, respectively. Additionally, it contains two double bonds. Based on a literature review very few articles have been published on 2-ethyl-4,5-dihydro-1,3-oxazole. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-ethyl-2-oxazoline is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Ethyl-2-oxazoline is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0245112 (2-Ethyl-2-oxazoline)

  Mrv1572004191602352D          

  7  7  0  0  0  0            999 V2000
    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
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -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
    1.2352    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  4  1  0  0  0  0
  7  5  1  0  0  0  0
M  END
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3D MOL for HMDB0245112 (2-Ethyl-2-oxazoline)

HMDB0245112
     RDKit          3D
2-Ethyl-2-oxazoline
 16 16  0  0  0  0  0  0  0  0999 V2000
    2.3694    0.2875    0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4780   -0.5951   -0.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0618   -0.2101   -0.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3637    0.7352    0.4651 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7880    0.8248    0.3915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1585   -0.5336   -0.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0157   -0.8188   -0.9499 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2861    0.4967   -0.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.1987    1.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8163    1.2497    0.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6188   -1.6672   -0.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7223   -0.4628   -1.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0357    1.5924   -0.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2785    1.0354    1.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2208   -1.2550    0.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0797   -0.4805   -0.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  3  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  5 13  1  0
  5 14  1  0
  6 15  1  0
  6 16  1  0
M  END
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3D SDF for HMDB0245112 (2-Ethyl-2-oxazoline)

  Mrv1572004191602352D          

  7  7  0  0  0  0            999 V2000
    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
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -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
    1.2352    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  4  1  0  0  0  0
  7  5  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245112

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC1=NCCO1

> <INCHI_IDENTIFIER>
InChI=1S/C5H9NO/c1-2-5-6-3-4-7-5/h2-4H2,1H3

> <INCHI_KEY>
NYEZZYQZRQDLEH-UHFFFAOYSA-N

> <FORMULA>
C5H9NO

> <MOLECULAR_WEIGHT>
99.133

> <EXACT_MASS>
99.068413914

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
10.933132016718133

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.00

> <JCHEM_LOGP>
0.6548301576666667

> <ALOGPS_LOGS>
-0.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.320625660789272

> <JCHEM_POLAR_SURFACE_AREA>
21.59

> <JCHEM_REFRACTIVITY>
27.2934

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.54e+01 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0245112 (2-Ethyl-2-oxazoline)

HMDB0245112
     RDKit          3D
2-Ethyl-2-oxazoline
 16 16  0  0  0  0  0  0  0  0999 V2000
    2.3694    0.2875    0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4780   -0.5951   -0.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0618   -0.2101   -0.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3637    0.7352    0.4651 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7880    0.8248    0.3915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1585   -0.5336   -0.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0157   -0.8188   -0.9499 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2861    0.4967   -0.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.1987    1.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8163    1.2497    0.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6188   -1.6672   -0.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7223   -0.4628   -1.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0357    1.5924   -0.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2785    1.0354    1.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2208   -1.2550    0.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0797   -0.4805   -0.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  3  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  5 13  1  0
  5 14  1  0
  6 15  1  0
  6 16  1  0
M  END
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PDB for HMDB0245112 (2-Ethyl-2-oxazoline)

HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         0                                  
HETATM    1  C   UNK     0       2.393   4.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -0.186   1.175   0.000  0.00  0.00           N+0
HETATM    7  O   UNK     0       2.306   1.175   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    5                                                       
CONECT    3    4    6                                                       
CONECT    4    3    7                                                       
CONECT    5    2    6    7                                                  
CONECT    6    3    5                                                       
CONECT    7    4    5                                                       
MASTER        0    0    0    0    0    0    0    0    7    0   14    0
END
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3D PDB for HMDB0245112 (2-Ethyl-2-oxazoline)

COMPND    HMDB0245112
HETATM    1  C1  UNL     1       2.369   0.287   0.364  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.478  -0.595  -0.492  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.062  -0.210  -0.308  1.00  0.00           C  
HETATM    4  N1  UNL     1      -0.364   0.735   0.465  1.00  0.00           N  
HETATM    5  C4  UNL     1      -1.788   0.825   0.391  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.159  -0.534  -0.164  1.00  0.00           C  
HETATM    7  O1  UNL     1      -1.016  -0.819  -0.950  1.00  0.00           O  
HETATM    8  H1  UNL     1       3.286   0.497  -0.223  1.00  0.00           H  
HETATM    9  H2  UNL     1       2.588  -0.199   1.331  1.00  0.00           H  
HETATM   10  H3  UNL     1       1.816   1.250   0.549  1.00  0.00           H  
HETATM   11  H4  UNL     1       1.619  -1.667  -0.244  1.00  0.00           H  
HETATM   12  H5  UNL     1       1.722  -0.463  -1.584  1.00  0.00           H  
HETATM   13  H6  UNL     1      -2.036   1.592  -0.384  1.00  0.00           H  
HETATM   14  H7  UNL     1      -2.278   1.035   1.357  1.00  0.00           H  
HETATM   15  H8  UNL     1      -2.221  -1.255   0.665  1.00  0.00           H  
HETATM   16  H9  UNL     1      -3.080  -0.480  -0.772  1.00  0.00           H  
CONECT    1    2    8    9   10
CONECT    2    3   11   12
CONECT    3    4    4    7
CONECT    4    5
CONECT    5    6   13   14
CONECT    6    7   15   16
END
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SMILES for HMDB0245112 (2-Ethyl-2-oxazoline)

CCC1=NCCO1
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INCHI for HMDB0245112 (2-Ethyl-2-oxazoline)

InChI=1S/C5H9NO/c1-2-5-6-3-4-7-5/h2-4H2,1H3
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Synonyms
ValueSource
2-Ethyl-2-oxazolineMeSH
Chemical FormulaC5H9NO
Average Molecular Weight99.133
Monoisotopic Molecular Weight99.068413914
IUPAC Name2-ethyl-4,5-dihydro-1,3-oxazole
Traditional Name2-ethyl-4,5-dihydro-1,3-oxazole
CAS Registry NumberNot Available
SMILES
CCC1=NCCO1
InChI Identifier
InChI=1S/C5H9NO/c1-2-5-6-3-4-7-5/h2-4H2,1H3
InChI KeyNYEZZYQZRQDLEH-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as oxazolines. These are organic compounds containing 1,3-oxazoline, a five-membered ring with a nitrogen and an oxygen atoms at the 1- and 3-position, respectively. Additionally, it contains two double bonds.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzolines
Sub ClassOxazolines
Direct ParentOxazolines
Alternative Parents
Substituents
  • Oxazoline
  • Imido ester
  • Oxacycle
  • Azacycle
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID59786
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]