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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
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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
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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
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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
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 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 ]