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Showing metabocard for 2-Acetyloxazole (HMDB0038175)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:27:27 UTC
Update Date2023-02-21 17:26:22 UTC
HMDB IDHMDB0038175
Secondary Accession Numbers
  • HMDB38175
Metabolite Identification
Common Name2-Acetyloxazole
Description2-Acetyloxazole belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group. 2-Acetyloxazole has been detected, but not quantified in, a few different foods, such as cocoa and cocoa products, cocoa beans (Theobroma cacao), and nuts. This could make 2-acetyloxazole a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Acetyloxazole.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0038175 (2-Acetyloxazole)

  Mrv0541 05061310162D          

  8  8  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
    0.1553   -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    1.9393    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
   -0.1467    2.3518    0.0000 O   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
  3  2  2  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  4  2  0  0  0  0
  8  3  1  0  0  0  0
  8  5  1  0  0  0  0
M  END
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3D MOL for HMDB0038175 (2-Acetyloxazole)

HMDB0038175
     RDKit          3D
2-Acetyloxazole
 13 13  0  0  0  0  0  0  0  0999 V2000
   -2.2480   -0.1610   -0.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1682    0.8137    0.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4659    1.9948    0.4133 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2351    0.3576    0.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3242    1.1070    0.4056 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3994    0.3102    0.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9302   -0.9431    0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6324   -0.8576   -0.0342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8675   -0.2014    0.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8232   -1.1953   -0.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8535    0.0790   -0.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4380    0.5715    0.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4672   -1.8755   -0.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  4  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  6 12  1  0
  7 13  1  0
M  END
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3D SDF for HMDB0038175 (2-Acetyloxazole)

  Mrv0541 05061310162D          

  8  8  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
    0.1553   -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    1.9393    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
   -0.1467    2.3518    0.0000 O   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
  3  2  2  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  4  2  0  0  0  0
  8  3  1  0  0  0  0
  8  5  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038175

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)C1=NC=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C5H5NO2/c1-4(7)5-6-2-3-8-5/h2-3H,1H3

> <INCHI_KEY>
QCDUAXSWPGEYBB-UHFFFAOYSA-N

> <FORMULA>
C5H5NO2

> <MOLECULAR_WEIGHT>
111.0987

> <EXACT_MASS>
111.032028409

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
10.363917547752443

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(1,3-oxazol-2-yl)ethan-1-one

> <ALOGPS_LOGP>
0.09

> <JCHEM_LOGP>
-0.14967039333333332

> <ALOGPS_LOGS>
-0.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.112735863272537

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5534624780298016

> <JCHEM_POLAR_SURFACE_AREA>
43.1

> <JCHEM_REFRACTIVITY>
26.6474

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.55e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(1,3-oxazol-2-yl)ethanone

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0038175 (2-Acetyloxazole)

HMDB0038175
     RDKit          3D
2-Acetyloxazole
 13 13  0  0  0  0  0  0  0  0999 V2000
   -2.2480   -0.1610   -0.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1682    0.8137    0.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4659    1.9948    0.4133 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2351    0.3576    0.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3242    1.1070    0.4056 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3994    0.3102    0.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9302   -0.9431    0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6324   -0.8576   -0.0342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8675   -0.2014    0.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8232   -1.1953   -0.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8535    0.0790   -0.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4380    0.5715    0.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4672   -1.8755   -0.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  4  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  6 12  1  0
  7 13  1  0
M  END
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PDB for HMDB0038175 (2-Acetyloxazole)

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       2.393   4.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.830  -0.290   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       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      -0.274   4.390   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       2.306   1.175   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    3    6                                                       
CONECT    3    2    8                                                       
CONECT    4    1    5    7                                                  
CONECT    5    4    6    8                                                  
CONECT    6    2    5                                                       
CONECT    7    4                                                            
CONECT    8    3    5                                                       
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END
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3D PDB for HMDB0038175 (2-Acetyloxazole)

COMPND    HMDB0038175
HETATM    1  C1  UNL     1      -2.248  -0.161  -0.071  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.168   0.814   0.193  1.00  0.00           C  
HETATM    3  O1  UNL     1      -1.466   1.995   0.413  1.00  0.00           O  
HETATM    4  C3  UNL     1       0.235   0.358   0.187  1.00  0.00           C  
HETATM    5  N1  UNL     1       1.324   1.107   0.406  1.00  0.00           N  
HETATM    6  C4  UNL     1       2.399   0.310   0.311  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.930  -0.943   0.028  1.00  0.00           C  
HETATM    8  O2  UNL     1       0.632  -0.858  -0.034  1.00  0.00           O  
HETATM    9  H1  UNL     1      -2.868  -0.201   0.867  1.00  0.00           H  
HETATM   10  H2  UNL     1      -1.823  -1.195  -0.172  1.00  0.00           H  
HETATM   11  H3  UNL     1      -2.854   0.079  -0.954  1.00  0.00           H  
HETATM   12  H4  UNL     1       3.438   0.572   0.428  1.00  0.00           H  
HETATM   13  H5  UNL     1       2.467  -1.876  -0.127  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3    3    4
CONECT    4    5    5    8
CONECT    5    6
CONECT    6    7    7   12
CONECT    7    8   13
END
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SMILES for HMDB0038175 (2-Acetyloxazole)

CC(=O)C1=NC=CO1
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INCHI for HMDB0038175 (2-Acetyloxazole)

InChI=1S/C5H5NO2/c1-4(7)5-6-2-3-8-5/h2-3H,1H3
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Synonyms
ValueSource
1-(2-Oxazolyl)ethanone, 9ciHMDB
Chemical FormulaC5H5NO2
Average Molecular Weight111.0987
Monoisotopic Molecular Weight111.032028409
IUPAC Name1-(1,3-oxazol-2-yl)ethan-1-one
Traditional Name1-(1,3-oxazol-2-yl)ethanone
CAS Registry Number77311-07-0
SMILES
CC(=O)C1=NC=CO1
InChI Identifier
InChI=1S/C5H5NO2/c1-4(7)5-6-2-3-8-5/h2-3H,1H3
InChI KeyQCDUAXSWPGEYBB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAryl alkyl ketones
Alternative Parents
Substituents
  • Aryl alkyl ketone
  • Heteroaromatic compound
  • Oxazole
  • Azole
  • Oxacycle
  • Azacycle
  • Organoheterocyclic compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point177.00 to 178.00 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility215700 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP-0.213 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB017414
KNApSAcK IDNot Available
Chemspider ID14356986
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound19782729
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1117721
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .