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Showing metabocard for Oxazolidine (HMDB0255972)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 16:11:59 UTC
Update Date2021-09-26 23:11:17 UTC
HMDB IDHMDB0255972
Secondary Accession NumbersNone
Metabolite Identification
Common NameOxazolidine
DescriptionOxazolidine belongs to the class of organic compounds known as oxazolidines. Oxazolidines are compounds containing an oxazolidine moiety, which consists of a saturated aliphatic five-member ring with one oxygen atom, one nitrogen, three carbon atoms, and two double bonds. Based on a literature review a significant number of articles have been published on Oxazolidine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Oxazolidine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Oxazolidine 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 HMDB0255972 (Oxazolidine)

  Mrv1652309112118122D          

  5  5  0  0  0  0            999 V2000
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 O   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
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
M  END
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3D MOL for HMDB0255972 (Oxazolidine)

HMDB0255972
     RDKit          3D
Oxazolidine
 12 12  0  0  0  0  0  0  0  0999 V2000
   -1.0026   -0.4654    0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5916    0.9878   -0.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6006    0.8694   -0.8467 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2802   -0.1885   -0.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2996   -1.0808    0.2935 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6740   -0.5740    0.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5188   -0.8842   -0.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3107    1.5363   -0.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3624    1.4244    0.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8558   -0.6797   -1.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0152    0.1462    0.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4087   -1.0915    1.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  1  6  1  0
  1  7  1  0
  2  8  1  0
  2  9  1  0
  4 10  1  0
  4 11  1  0
  5 12  1  0
M  END
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3D SDF for HMDB0255972 (Oxazolidine)

  Mrv1652309112118122D          

  5  5  0  0  0  0            999 V2000
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 O   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
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255972

> <DATABASE_NAME>
hmdb

> <SMILES>
C1COCN1

> <INCHI_IDENTIFIER>
InChI=1S/C3H7NO/c1-2-5-3-4-1/h4H,1-3H2

> <INCHI_KEY>
WYNCHZVNFNFDNH-UHFFFAOYSA-N

> <FORMULA>
C3H7NO

> <MOLECULAR_WEIGHT>
73.095

> <EXACT_MASS>
73.052763849

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
7.531972165186154

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-oxazolidine

> <ALOGPS_LOGP>
-1.31

> <JCHEM_LOGP>
-0.301277981

> <ALOGPS_LOGS>
1.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.78448640166591

> <JCHEM_POLAR_SURFACE_AREA>
21.259999999999998

> <JCHEM_REFRACTIVITY>
18.5774

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e+03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oxazolidine

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0255972 (Oxazolidine)

HMDB0255972
     RDKit          3D
Oxazolidine
 12 12  0  0  0  0  0  0  0  0999 V2000
   -1.0026   -0.4654    0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5916    0.9878   -0.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6006    0.8694   -0.8467 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2802   -0.1885   -0.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2996   -1.0808    0.2935 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6740   -0.5740    0.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5188   -0.8842   -0.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3107    1.5363   -0.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3624    1.4244    0.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8558   -0.6797   -1.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0152    0.1462    0.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4087   -1.0915    1.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  1  6  1  0
  1  7  1  0
  2  8  1  0
  2  9  1  0
  4 10  1  0
  4 11  1  0
  5 12  1  0
M  END
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PDB for HMDB0255972 (Oxazolidine)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.830  -0.290   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -0.186   1.175   0.000  0.00  0.00           N+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    1                                                       
MASTER        0    0    0    0    0    0    0    0    5    0   10    0
END
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3D PDB for HMDB0255972 (Oxazolidine)

COMPND    HMDB0255972
HETATM    1  C1  UNL     1      -1.003  -0.465   0.056  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.592   0.988  -0.137  1.00  0.00           C  
HETATM    3  O1  UNL     1       0.601   0.869  -0.847  1.00  0.00           O  
HETATM    4  C3  UNL     1       1.280  -0.189  -0.297  1.00  0.00           C  
HETATM    5  N1  UNL     1       0.300  -1.081   0.294  1.00  0.00           N  
HETATM    6  H1  UNL     1      -1.674  -0.574   0.936  1.00  0.00           H  
HETATM    7  H2  UNL     1      -1.519  -0.884  -0.810  1.00  0.00           H  
HETATM    8  H3  UNL     1      -1.311   1.536  -0.738  1.00  0.00           H  
HETATM    9  H4  UNL     1      -0.362   1.424   0.846  1.00  0.00           H  
HETATM   10  H5  UNL     1       1.856  -0.680  -1.107  1.00  0.00           H  
HETATM   11  H6  UNL     1       2.015   0.146   0.454  1.00  0.00           H  
HETATM   12  H7  UNL     1       0.409  -1.091   1.350  1.00  0.00           H  
CONECT    1    2    5    6    7
CONECT    2    3    8    9
CONECT    3    4
CONECT    4    5   10   11
CONECT    5   12
END
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SMILES for HMDB0255972 (Oxazolidine)

C1COCN1
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INCHI for HMDB0255972 (Oxazolidine)

InChI=1S/C3H7NO/c1-2-5-3-4-1/h4H,1-3H2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1,3-OxazolidineHMDB
OxazolidineChEBI
Chemical FormulaC3H7NO
Average Molecular Weight73.095
Monoisotopic Molecular Weight73.052763849
IUPAC Name1,3-oxazolidine
Traditional Nameoxazolidine
CAS Registry NumberNot Available
SMILES
C1COCN1
InChI Identifier
InChI=1S/C3H7NO/c1-2-5-3-4-1/h4H,1-3H2
InChI KeyWYNCHZVNFNFDNH-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as oxazolidines. Oxazolidines are compounds containing an oxazolidine moiety, which consists of a saturated aliphatic five-member ring with one oxygen atom, one nitrogen, three carbon atoms, and two double bonds.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzolidines
Sub ClassOxazolidines
Direct ParentOxazolidines
Alternative Parents
Substituents
  • Oxazolidine
  • Hemiaminal
  • Oxacycle
  • Azacycle
  • Secondary amine
  • Secondary aliphatic amine
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Amine
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic 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 IDNot Available
KNApSAcK IDNot Available
Chemspider ID467457
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkOxazolidine
METLIN IDNot Available
PubChem Compound536683
PDB IDNot Available
ChEBI ID50310
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 ]