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Showing metabocard for Isoxazole (HMDB0253711)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 12:31:36 UTC
Update Date2022-11-23 22:13:43 UTC
HMDB IDHMDB0253711
Secondary Accession NumbersNone
Metabolite Identification
Common NameIsoxazole
Descriptionisoxazole belongs to the class of organic compounds known as isoxazoles. These are heterocyclic organic compounds containing an isoxazole moiety, with a structure characterized by a five-member aromatic ring with one oxygen atom and one nitrogen atom at ring positions 1 and 2, respectively. Based on a literature review very few articles have been published on isoxazole. This compound has been identified in human blood as reported by (PMID: 31557052 ). Isoxazole is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Isoxazole 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 HMDB0253711 (Isoxazole)


  Mrv1572004191602292D          

  5  5  0  0  0  0            999 V2000
    1.2352    0.6294    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
    0.9803   -0.1553    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
    0.1553   -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  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
M  END
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3D MOL for HMDB0253711 (Isoxazole)

HMDB0253711
     RDKit          3D
ISOXAZOLE
  8  8  0  0  0  0  0  0  0  0999 V2000
   -0.0039    0.7352    0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0853   -0.1099   -0.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6264   -1.3565   -0.3972 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6549   -1.3127   -0.3683 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0944   -0.0948   -0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0264    1.7953    0.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1401    0.1418   -0.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1328    0.2016   -0.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  1  2  0
  1  6  1  0
  2  7  1  0
  5  8  1  0
M  END
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3D SDF for HMDB0253711 (Isoxazole)


  Mrv1572004191602292D          

  5  5  0  0  0  0            999 V2000
    1.2352    0.6294    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
    0.9803   -0.1553    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
    0.1553   -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  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253711

> <DATABASE_NAME>
hmdb

> <SMILES>
O1C=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C3H3NO/c1-2-4-5-3-1/h1-3H

> <INCHI_KEY>
CTAPFRYPJLPFDF-UHFFFAOYSA-N

> <FORMULA>
C3H3NO

> <MOLECULAR_WEIGHT>
69.063

> <EXACT_MASS>
69.021463721

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
6.01938735095618

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2-oxazole

> <ALOGPS_LOGP>
0.38

> <JCHEM_LOGP>
0.3377912156666666

> <ALOGPS_LOGS>
-0.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.38397300157639236

> <JCHEM_POLAR_SURFACE_AREA>
26.03

> <JCHEM_REFRACTIVITY>
17.5

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.44e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isoxazole

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0253711 (Isoxazole)

HMDB0253711
     RDKit          3D
ISOXAZOLE
  8  8  0  0  0  0  0  0  0  0999 V2000
   -0.0039    0.7352    0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0853   -0.1099   -0.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6264   -1.3565   -0.3972 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6549   -1.3127   -0.3683 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0944   -0.0948   -0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0264    1.7953    0.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1401    0.1418   -0.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1328    0.2016   -0.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  1  2  0
  1  6  1  0
  2  7  1  0
  5  8  1  0
M  END
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PDB for HMDB0253711 (Isoxazole)

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       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.060   2.080   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  N   UNK     0      -0.186   1.175   0.000  0.00  0.00           N+0
HETATM    5  O   UNK     0       0.290  -0.290   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    5                                                       
CONECT    5    3    4                                                       
MASTER        0    0    0    0    0    0    0    0    5    0   10    0
END
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3D PDB for HMDB0253711 (Isoxazole)

COMPND    HMDB0253711
HETATM    1  C1  UNL     1      -0.004   0.735   0.043  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.085  -0.110  -0.148  1.00  0.00           C  
HETATM    3  N1  UNL     1      -0.626  -1.356  -0.397  1.00  0.00           N  
HETATM    4  O1  UNL     1       0.655  -1.313  -0.368  1.00  0.00           O  
HETATM    5  C3  UNL     1       1.094  -0.095  -0.111  1.00  0.00           C  
HETATM    6  H1  UNL     1      -0.026   1.795   0.261  1.00  0.00           H  
HETATM    7  H2  UNL     1      -2.140   0.142  -0.112  1.00  0.00           H  
HETATM    8  H3  UNL     1       2.133   0.202  -0.034  1.00  0.00           H  
CONECT    1    2    5    5    6
CONECT    2    3    3    7
CONECT    3    4
CONECT    4    5
CONECT    5    8
END
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SMILES for HMDB0253711 (Isoxazole)

O1C=CC=N1
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INCHI for HMDB0253711 (Isoxazole)

InChI=1S/C3H3NO/c1-2-4-5-3-1/h1-3H
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-Oxa-2-azacyclopentadieneChEBI
IsooxazoleChEBI
IsoxazolesMeSH
Chemical FormulaC3H3NO
Average Molecular Weight69.063
Monoisotopic Molecular Weight69.021463721
IUPAC Name1,2-oxazole
Traditional Nameisoxazole
CAS Registry NumberNot Available
SMILES
O1C=CC=N1
InChI Identifier
InChI=1S/C3H3NO/c1-2-4-5-3-1/h1-3H
InChI KeyCTAPFRYPJLPFDF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as isoxazoles. These are heterocyclic organic compounds containing an isoxazole moiety, with a structure characterized by a five-member aromatic ring with one oxygen atom and one nitrogen atom at ring positions 1 and 2, respectively.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassIsoxazoles
Direct ParentIsoxazoles
Alternative Parents
Substituents
  • Heteroaromatic compound
  • Isoxazole
  • Oxacycle
  • Azacycle
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological location
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
PropertyValueSource
logP0.38ALOGPS
logP0.34ChemAxon
logS-0.3ALOGPS
pKa (Strongest Basic)-0.38ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.03 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity17.5 m³·mol⁻¹ChemAxon
Polarizability6.02 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+124.76230932474
DeepCCS[M-H]-121.96430932474
DeepCCS[M-2H]-158.46130932474
DeepCCS[M+Na]+132.9530932474
AllCCS[M+H]+113.932859911
AllCCS[M+H-H2O]+108.432859911
AllCCS[M+NH4]+119.032859911
AllCCS[M+Na]+120.532859911
AllCCS[M-H]-115.332859911
AllCCS[M+Na-2H]-119.932859911
AllCCS[M+HCOO]-124.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
ISOXAZOLEO1C=CC=N11105.5Standard polar33892256
ISOXAZOLEO1C=CC=N1565.8Standard non polar33892256
ISOXAZOLEO1C=CC=N1521.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Isoxazole GC-MS (Non-derivatized) - 70eV, Positivesplash10-014l-9000000000-9ea0dd56a5de559bc9af2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isoxazole GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoxazole 10V, Positive-QTOFsplash10-00di-9000000000-ad3b23892649b30180682016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoxazole 20V, Positive-QTOFsplash10-00di-9000000000-7c5037d6ba57a3a12f2b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoxazole 40V, Positive-QTOFsplash10-0uk9-9000000000-ba70bc0b420c20c8f5ab2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoxazole 10V, Negative-QTOFsplash10-014i-9000000000-102e78af796814bb8de82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoxazole 20V, Negative-QTOFsplash10-014i-9000000000-ab3cebcae43591120f7a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoxazole 40V, Negative-QTOFsplash10-0gdi-9000000000-efa40ba3e074dea717142016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoxazole 10V, Positive-QTOFsplash10-006x-9000000000-2d86b3a7ee170d1230212021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoxazole 20V, Positive-QTOFsplash10-00di-9000000000-48519ba914fa621a42d02021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoxazole 40V, Positive-QTOFsplash10-0f6x-9000000000-6749a623859705a1c61e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoxazole 10V, Negative-QTOFsplash10-0gb9-9000000000-ac21193fb78ccf33d7bd2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoxazole 20V, Negative-QTOFsplash10-0gb9-9000000000-9db7eb6b62f25d2d00742021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoxazole 40V, Negative-QTOFsplash10-0uxu-9000000000-18bfa0e22d4a09f611a02021-10-12Wishart LabView Spectrum
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 ID8897
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkIsoxazole
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID35595
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 ]