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Showing metabocard for Benzoxazole (HMDB0249037)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 03:31:18 UTC
Update Date2021-09-26 22:59:38 UTC
HMDB IDHMDB0249037
Secondary Accession NumbersNone
Metabolite Identification
Common NameBenzoxazole
Description This compound has been identified in human blood as reported by (PMID: 31557052 ). Benzoxazole is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Benzoxazole 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 HMDB0249037 (Benzoxazole)


  Mrv1652304272018232D          

  9 10  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7182    0.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9646    1.3276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6320    0.1715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
Download

3D MOL for HMDB0249037 (Benzoxazole)

HMDB0249037
     RDKit          3D
Benzoxazole
 14 15  0  0  0  0  0  0  0  0999 V2000
   -1.8505    0.5040    0.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7206   -0.8110   -0.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4915   -1.3798   -0.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6598   -0.6025   -0.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9291   -0.8397   -0.3990 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6658    0.2154   -0.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8096    1.1863    0.2093 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5376    0.7119    0.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6977    1.2508    0.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8080    0.9487    0.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6458   -1.3766   -0.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3989   -2.4114   -0.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7530    0.3017   -0.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7419    2.3024    0.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  1  1  0
  8  4  1  0
  1 10  1  0
  2 11  1  0
  3 12  1  0
  6 13  1  0
  9 14  1  0
M  END
Download

3D SDF for HMDB0249037 (Benzoxazole)


  Mrv1652304272018232D          

  9 10  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7182    0.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9646    1.3276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6320    0.1715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249037

> <DATABASE_NAME>
hmdb

> <SMILES>
O1C=NC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C7H5NO/c1-2-4-7-6(3-1)8-5-9-7/h1-5H

> <INCHI_KEY>
BCMCBBGGLRIHSE-UHFFFAOYSA-N

> <FORMULA>
C7H5NO

> <MOLECULAR_WEIGHT>
119.1207

> <EXACT_MASS>
119.037113787

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
11.736839003118982

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-benzoxazole

> <ALOGPS_LOGP>
1.43

> <JCHEM_LOGP>
1.3198654066666666

> <ALOGPS_LOGS>
-0.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.18251552027088913

> <JCHEM_POLAR_SURFACE_AREA>
26.03

> <JCHEM_REFRACTIVITY>
32.723099999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.25e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzoxazole

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0249037 (Benzoxazole)

HMDB0249037
     RDKit          3D
Benzoxazole
 14 15  0  0  0  0  0  0  0  0999 V2000
   -1.8505    0.5040    0.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7206   -0.8110   -0.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4915   -1.3798   -0.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6598   -0.6025   -0.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9291   -0.8397   -0.3990 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6658    0.2154   -0.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8096    1.1863    0.2093 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5376    0.7119    0.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6977    1.2508    0.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8080    0.9487    0.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6458   -1.3766   -0.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3989   -2.4114   -0.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7530    0.3017   -0.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7419    2.3024    0.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  1  1  0
  8  4  1  0
  1 10  1  0
  2 11  1  0
  3 12  1  0
  6 13  1  0
  9 14  1  0
M  END
Download

PDB for HMDB0249037 (Benzoxazole)

HEADER    PROTEIN                                 27-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-APR-20         0                                  
HETATM    1  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.770   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.207   1.852   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.540   0.000   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -1.801   2.478   0.000  0.00  0.00           N+0
HETATM    9  O   UNK     0      -3.046   0.320   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    6                                                       
CONECT    4    2    7                                                       
CONECT    5    8    9                                                       
CONECT    6    3    7    8                                                  
CONECT    7    4    6    9                                                  
CONECT    8    5    6                                                       
CONECT    9    5    7                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   20    0
END
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3D PDB for HMDB0249037 (Benzoxazole)

COMPND    HMDB0249037
HETATM    1  C1  UNL     1      -1.851   0.504   0.294  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.721  -0.811  -0.105  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.492  -1.380  -0.369  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.660  -0.603  -0.230  1.00  0.00           C  
HETATM    5  O1  UNL     1       1.929  -0.840  -0.399  1.00  0.00           O  
HETATM    6  C5  UNL     1       2.666   0.215  -0.145  1.00  0.00           C  
HETATM    7  N1  UNL     1       1.810   1.186   0.209  1.00  0.00           N  
HETATM    8  C6  UNL     1       0.538   0.712   0.168  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.698   1.251   0.424  1.00  0.00           C  
HETATM   10  H1  UNL     1      -2.808   0.949   0.500  1.00  0.00           H  
HETATM   11  H2  UNL     1      -2.646  -1.377  -0.200  1.00  0.00           H  
HETATM   12  H3  UNL     1      -0.399  -2.411  -0.682  1.00  0.00           H  
HETATM   13  H4  UNL     1       3.753   0.302  -0.204  1.00  0.00           H  
HETATM   14  H5  UNL     1      -0.742   2.302   0.739  1.00  0.00           H  
CONECT    1    2    2    9   10
CONECT    2    3   11
CONECT    3    4    4   12
CONECT    4    5    8
CONECT    5    6
CONECT    6    7    7   13
CONECT    7    8
CONECT    8    9    9
CONECT    9   14
END
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SMILES for HMDB0249037 (Benzoxazole)

O1C=NC2=CC=CC=C12
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INCHI for HMDB0249037 (Benzoxazole)

InChI=1S/C7H5NO/c1-2-4-7-6(3-1)8-5-9-7/h1-5H
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1-Oxa-3-aza-1H-indeneChEBI
1-Oxa-3-azaindeneChEBI
Chemical FormulaC7H5NO
Average Molecular Weight119.1207
Monoisotopic Molecular Weight119.037113787
IUPAC Name1,3-benzoxazole
Traditional Namebenzoxazole
CAS Registry NumberNot Available
SMILES
O1C=NC2=CC=CC=C12
InChI Identifier
InChI=1S/C7H5NO/c1-2-4-7-6(3-1)8-5-9-7/h1-5H
InChI KeyBCMCBBGGLRIHSE-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzoxazoles. These are organic compounds containing a benzene fused to an oxazole ring Oxazole is five-membered aromatic ring with a nitrogen and an oxygen atoms at the 1- and 3-position, respectively.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzoxazoles
Sub ClassNot Available
Direct ParentBenzoxazoles
Alternative Parents
Substituents
  • Benzoxazole
  • Benzenoid
  • Heteroaromatic compound
  • Oxazole
  • Azole
  • Oxacycle
  • Azacycle
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
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
PropertyValueSource
logP1.43ALOGPS
logP1.32ChemAxon
logS-0.98ALOGPS
pKa (Strongest Basic)0.18ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.03 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity32.72 m³·mol⁻¹ChemAxon
Polarizability11.74 ųChemAxon
Number of Rings2ChemAxon
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-2H]-156.32730932474
DeepCCS[M+Na]+131.16230932474
AllCCS[M+H]+123.132859911
AllCCS[M+H-H2O]+118.132859911
AllCCS[M+NH4]+127.932859911
AllCCS[M+Na]+129.232859911
AllCCS[M-H]-118.732859911
AllCCS[M+Na-2H]-120.232859911
AllCCS[M+HCOO]-121.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
BenzoxazoleO1C=NC2=CC=CC=C121716.2Standard polar33892256
BenzoxazoleO1C=NC2=CC=CC=C121089.7Standard non polar33892256
BenzoxazoleO1C=NC2=CC=CC=C121028.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Benzoxazole GC-MS (Non-derivatized) - 70eV, Positivesplash10-014i-3900000000-d35719fa73451542ec1d2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Benzoxazole GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Benzoxazole n/a 1V, positive-QTOFsplash10-00di-2900000000-5203eaaa0cbb4f160ed42020-07-22HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzoxazole 10V, Positive-QTOFsplash10-00di-1900000000-b628aee91805bc8d900b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzoxazole 20V, Positive-QTOFsplash10-00di-1900000000-cffedbf657aa1637e6a42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzoxazole 40V, Positive-QTOFsplash10-0006-9000000000-4affc9b813f1674b26c82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzoxazole 10V, Negative-QTOFsplash10-014i-0900000000-9ea1d05456699a6136fe2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzoxazole 20V, Negative-QTOFsplash10-014i-0900000000-b150599d8ae0500a817d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzoxazole 40V, Negative-QTOFsplash10-00kf-9400000000-e16733abe8e39bbbab0d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzoxazole 10V, Positive-QTOFsplash10-00di-0900000000-0e7b8f26b3bbd86a97ce2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzoxazole 20V, Positive-QTOFsplash10-00di-0900000000-0e7b8f26b3bbd86a97ce2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzoxazole 40V, Positive-QTOFsplash10-00di-1900000000-e2c57ef0634d022a03ac2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzoxazole 10V, Negative-QTOFsplash10-014i-0900000000-d0736534b1b53c3585ca2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzoxazole 20V, Negative-QTOFsplash10-014i-0900000000-d0736534b1b53c3585ca2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzoxazole 40V, Negative-QTOFsplash10-014i-0900000000-d0736534b1b53c3585ca2021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart 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 IDFDB004443
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkBenzoxazole
METLIN IDNot Available
PubChem Compound9228
PDB IDNot Available
ChEBI ID38814
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 ]