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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:55:47 UTC

Update Date

2021-09-26 22:52:46 UTC

HMDB ID

HMDB0244796

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4-Azaspiro[bicyclo[2.2.2]octane-2,2'-[1,4]oxazolidine]-5'-one

Description

4-Azaspiro[bicyclo[2.2.2]octane-2,2'-[1,4]oxazolidine]-5'-one, also known as spiro(1-azabicyclo(2.2.2)octane-3,5'-oxazolidin-2'-one), belongs to the class of organic compounds known as azaspirodecane derivatives. These are organic compounds containing a spirodecane moiety with at least one nitrogen atom. Based on a literature review very few articles have been published on 4-Azaspiro[bicyclo[2.2.2]octane-2,2'-[1,4]oxazolidine]-5'-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-azaspiro[bicyclo[2.2.2]octane-2,2'-[1,4]oxazolidine]-5'-one is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-Azaspiro[bicyclo[2.2.2]octane-2,2'-[1,4]oxazolidine]-5'-one 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

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0248545
     RDKit          3D
(5S)-Spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-one
 27 29  0  0  0  0  0  0  0  0999 V2000
    3.0431    2.1528    0.7846 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4949    1.1991    0.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9624   -0.1483    0.1016 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8449   -0.9722   -0.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6895   -0.0395   -0.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2440   -0.2604   -1.5352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6130   -0.2129   -1.0028 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8201    1.0900   -0.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8897    1.3873    0.7223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0393    0.1209    0.9165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0212   -0.9926    1.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8446   -1.2810   -0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3419    1.2218   -0.6265 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9219   -0.4917    0.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0950   -1.2773   -1.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6942   -1.8512    0.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2029    0.5480   -2.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0603   -1.2046   -2.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6821    1.8292   -1.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8638    1.1484   -0.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1818    2.2174    0.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4267    1.5967    1.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6625    0.2208    1.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7536   -0.5809    1.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5873   -1.8813    1.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9349   -1.3002    0.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5850   -2.2384   -0.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  5 13  1  0
 13  2  1  0
 10  5  1  0
 12  7  1  0
  3 14  1  0
  4 15  1  0
  4 16  1  0
  6 17  1  0
  6 18  1  0
  8 19  1  0
  8 20  1  0
  9 21  1  0
  9 22  1  0
 10 23  1  0
 11 24  1  0
 11 25  1  0
 12 26  1  0
 12 27  1  0
M  END


  Mrv1652309102123562D          

 13 15  0  0  0  0            999 V2000
    0.9203   -0.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1564   -0.6622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2683   -1.2179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7365   -0.5387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3824    0.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5600    0.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0918   -0.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4459   -1.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4449   -1.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2066   -0.7167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1408    0.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7674    0.6423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3383    0.2971    0.0000 O   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
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  7 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244796

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C1NCC2(CN3CCC2CC3)O1

> <INCHI_IDENTIFIER>
InChI=1S/C9H14N2O2/c12-8-10-5-9(13-8)6-11-3-1-7(9)2-4-11/h7H,1-6H2,(H,10,12)

> <INCHI_KEY>
TYAGAVRSOFABFO-UHFFFAOYSA-N

> <FORMULA>
C9H14N2O2

> <MOLECULAR_WEIGHT>
182.223

> <EXACT_MASS>
182.105527699

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
18.567446902916977

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-azaspiro[bicyclo[2.2.2]octane-2,2'-[1,4]oxazolidine]-5'-one

> <ALOGPS_LOGP>
-0.26

> <JCHEM_LOGP>
-0.05942835366666728

> <ALOGPS_LOGS>
-0.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.16540429777277

> <JCHEM_PKA_STRONGEST_BASIC>
8.094165158735985

> <JCHEM_POLAR_SURFACE_AREA>
41.57000000000001

> <JCHEM_REFRACTIVITY>
46.8771

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.78e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-azaspiro[bicyclo[2.2.2]octane-2,2'-[1,4]oxazolidine]-5'-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248545
     RDKit          3D
(5S)-Spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-one
 27 29  0  0  0  0  0  0  0  0999 V2000
    3.0431    2.1528    0.7846 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4949    1.1991    0.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9624   -0.1483    0.1016 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8449   -0.9722   -0.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6895   -0.0395   -0.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2440   -0.2604   -1.5352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6130   -0.2129   -1.0028 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8201    1.0900   -0.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8897    1.3873    0.7223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0393    0.1209    0.9165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0212   -0.9926    1.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8446   -1.2810   -0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3419    1.2218   -0.6265 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9219   -0.4917    0.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0950   -1.2773   -1.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6942   -1.8512    0.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2029    0.5480   -2.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0603   -1.2046   -2.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6821    1.8292   -1.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8638    1.1484   -0.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1818    2.2174    0.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4267    1.5967    1.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6625    0.2208    1.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7536   -0.5809    1.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5873   -1.8813    1.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9349   -1.3002    0.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5850   -2.2384   -0.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  5 13  1  0
 13  2  1  0
 10  5  1  0
 12  7  1  0
  3 14  1  0
  4 15  1  0
  4 16  1  0
  6 17  1  0
  6 18  1  0
  8 19  1  0
  8 20  1  0
  9 21  1  0
  9 22  1  0
 10 23  1  0
 11 24  1  0
 11 25  1  0
 12 26  1  0
 12 27  1  0
M  END

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0       1.718  -0.309   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.159  -1.236   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       2.367  -2.273   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       3.241  -1.006   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.580   0.385   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.045   0.508   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.171  -0.760   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.832  -2.150   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.830  -1.929   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -2.252  -1.338   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -2.129   0.197   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -3.299   1.199   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -0.631   0.555   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8    9   13                                             
CONECT    8    7    3                                                       
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11    7                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   30    0
END

COMPND    HMDB0244796
HETATM    1  O1  UNL     1       3.198   1.845  -1.260  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.558   0.950  -0.615  1.00  0.00           C  
HETATM    3  N1  UNL     1       2.840   0.482   0.694  1.00  0.00           N  
HETATM    4  C2  UNL     1       1.854  -0.537   0.979  1.00  0.00           C  
HETATM    5  C3  UNL     1       0.735  -0.129   0.067  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.018   1.114   0.567  1.00  0.00           C  
HETATM    7  N2  UNL     1      -1.279   1.135  -0.071  1.00  0.00           N  
HETATM    8  C5  UNL     1      -1.240   0.659  -1.432  1.00  0.00           C  
HETATM    9  C6  UNL     1      -0.906  -0.815  -1.526  1.00  0.00           C  
HETATM   10  C7  UNL     1      -0.292  -1.180  -0.165  1.00  0.00           C  
HETATM   11  C8  UNL     1      -1.461  -1.071   0.821  1.00  0.00           C  
HETATM   12  C9  UNL     1      -2.148   0.266   0.717  1.00  0.00           C  
HETATM   13  O2  UNL     1       1.432   0.254  -1.105  1.00  0.00           O  
HETATM   14  H1  UNL     1       3.594   0.798   1.325  1.00  0.00           H  
HETATM   15  H2  UNL     1       1.560  -0.573   2.042  1.00  0.00           H  
HETATM   16  H3  UNL     1       2.262  -1.493   0.597  1.00  0.00           H  
HETATM   17  H4  UNL     1       0.603   2.030   0.385  1.00  0.00           H  
HETATM   18  H5  UNL     1      -0.062   0.979   1.673  1.00  0.00           H  
HETATM   19  H6  UNL     1      -2.265   0.776  -1.844  1.00  0.00           H  
HETATM   20  H7  UNL     1      -0.567   1.280  -2.042  1.00  0.00           H  
HETATM   21  H8  UNL     1      -1.786  -1.439  -1.752  1.00  0.00           H  
HETATM   22  H9  UNL     1      -0.095  -0.958  -2.271  1.00  0.00           H  
HETATM   23  H10 UNL     1       0.066  -2.206  -0.142  1.00  0.00           H  
HETATM   24  H11 UNL     1      -2.215  -1.839   0.515  1.00  0.00           H  
HETATM   25  H12 UNL     1      -1.080  -1.275   1.822  1.00  0.00           H  
HETATM   26  H13 UNL     1      -3.156   0.213   0.277  1.00  0.00           H  
HETATM   27  H14 UNL     1      -2.168   0.733   1.745  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   13
CONECT    3    4   14
CONECT    4    5   15   16
CONECT    5    6   10   13
CONECT    6    7   17   18
CONECT    7    8   12
CONECT    8    9   19   20
CONECT    9   10   21   22
CONECT   10   11   23
CONECT   11   12   24   25
CONECT   12   26   27
END

HMDB0248545
     RDKit          3D
(5S)-Spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-one
 27 29  0  0  0  0  0  0  0  0999 V2000
    3.0431    2.1528    0.7846 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4949    1.1991    0.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9624   -0.1483    0.1016 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8449   -0.9722   -0.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6895   -0.0395   -0.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2440   -0.2604   -1.5352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6130   -0.2129   -1.0028 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8201    1.0900   -0.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8897    1.3873    0.7223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0393    0.1209    0.9165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0212   -0.9926    1.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8446   -1.2810   -0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3419    1.2218   -0.6265 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9219   -0.4917    0.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0950   -1.2773   -1.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6942   -1.8512    0.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2029    0.5480   -2.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0603   -1.2046   -2.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6821    1.8292   -1.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8638    1.1484   -0.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1818    2.2174    0.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4267    1.5967    1.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6625    0.2208    1.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7536   -0.5809    1.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5873   -1.8813    1.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9349   -1.3002    0.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5850   -2.2384   -0.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  5 13  1  0
 13  2  1  0
 10  5  1  0
 12  7  1  0
  3 14  1  0
  4 15  1  0
  4 16  1  0
  6 17  1  0
  6 18  1  0
  8 19  1  0
  8 20  1  0
  9 21  1  0
  9 22  1  0
 10 23  1  0
 11 24  1  0
 11 25  1  0
 12 26  1  0
 12 27  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Spiro(1-azabicyclo(2.2.2)octane-3,5'-oxazolidin-2'-one)	HMDB

Chemical Formula

C₉H₁₄N₂O₂

Average Molecular Weight

182.223

Monoisotopic Molecular Weight

182.105527699

IUPAC Name

4-azaspiro[bicyclo[2.2.2]octane-2,2'-[1,4]oxazolidine]-5'-one

Traditional Name

4-azaspiro[bicyclo[2.2.2]octane-2,2'-[1,4]oxazolidine]-5'-one

CAS Registry Number

Not Available

SMILES

O=C1NCC2(CN3CCC2CC3)O1

InChI Identifier

InChI=1S/C9H14N2O2/c12-8-10-5-9(13-8)6-11-3-1-7(9)2-4-11/h7H,1-6H2,(H,10,12)

InChI Key

TYAGAVRSOFABFO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as azaspirodecane derivatives. These are organic compounds containing a spirodecane moiety with at least one nitrogen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azaspirodecane derivatives

Sub Class

Not Available

Direct Parent

Azaspirodecane derivatives

Alternative Parents

Substituents

Azaspirodecane
Quinuclidine
Oxazolidinone
Piperidine
Oxazolidine
Carbamic acid ester
Tertiary amine
Tertiary aliphatic amine
Oxacycle
Azacycle
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
Organic nitrogen compound
Amine
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.26	ALOGPS
logP	-0.059	ChemAxon
logS	-0.27	ALOGPS
pKa (Strongest Acidic)	13.17	ChemAxon
pKa (Strongest Basic)	8.09	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	41.57 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	46.88 m³·mol⁻¹	ChemAxon
Polarizability	18.57 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	141.466	30932474
DeepCCS	[M-H]-	138.819	30932474
DeepCCS	[M-2H]-	174.85	30932474
DeepCCS	[M+Na]+	150.284	30932474
AllCCS	[M+H]+	138.5	32859911
AllCCS	[M+H-H2O]+	134.2	32859911
AllCCS	[M+NH4]+	142.5	32859911
AllCCS	[M+Na]+	143.6	32859911
AllCCS	[M-H]-	142.1	32859911
AllCCS	[M+Na-2H]-	142.4	32859911
AllCCS	[M+HCOO]-	142.8	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-Azaspiro[bicyclo[2.2.2]octane-2,2'-[1,4]oxazolidine]-5'-one,1TMS,isomer #1	C[Si](C)(C)N1CC2(CN3CCC2CC3)OC1=O	1741.6	Semi standard non polar	33892256
4-Azaspiro[bicyclo[2.2.2]octane-2,2'-[1,4]oxazolidine]-5'-one,1TMS,isomer #1	C[Si](C)(C)N1CC2(CN3CCC2CC3)OC1=O	1594.8	Standard non polar	33892256
4-Azaspiro[bicyclo[2.2.2]octane-2,2'-[1,4]oxazolidine]-5'-one,1TMS,isomer #1	C[Si](C)(C)N1CC2(CN3CCC2CC3)OC1=O	2155.1	Standard polar	33892256
4-Azaspiro[bicyclo[2.2.2]octane-2,2'-[1,4]oxazolidine]-5'-one,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CC2(CN3CCC2CC3)OC1=O	1957.7	Semi standard non polar	33892256
4-Azaspiro[bicyclo[2.2.2]octane-2,2'-[1,4]oxazolidine]-5'-one,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CC2(CN3CCC2CC3)OC1=O	1838.8	Standard non polar	33892256
4-Azaspiro[bicyclo[2.2.2]octane-2,2'-[1,4]oxazolidine]-5'-one,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CC2(CN3CCC2CC3)OC1=O	2367.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Azaspiro[bicyclo[2.2.2]octane-2,2'-[1,4]oxazolidine]-5'-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-0570-3900000000-4faced11ffa7d9a8cca6	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Azaspiro[bicyclo[2.2.2]octane-2,2'-[1,4]oxazolidine]-5'-one GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Azaspiro[bicyclo[2.2.2]octane-2,2'-[1,4]oxazolidine]-5'-one GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Azaspiro[bicyclo[2.2.2]octane-2,2'-[1,4]oxazolidine]-5'-one 10V, Positive-QTOF	splash10-001i-0900000000-cfa91491d732f10b7b71	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Azaspiro[bicyclo[2.2.2]octane-2,2'-[1,4]oxazolidine]-5'-one 20V, Positive-QTOF	splash10-001i-0900000000-8d147dd00736578f56c3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Azaspiro[bicyclo[2.2.2]octane-2,2'-[1,4]oxazolidine]-5'-one 40V, Positive-QTOF	splash10-00di-0900000000-584f39280c737f79bbb2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Azaspiro[bicyclo[2.2.2]octane-2,2'-[1,4]oxazolidine]-5'-one 10V, Negative-QTOF	splash10-001i-0900000000-6d00455fe72e73a57ee2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Azaspiro[bicyclo[2.2.2]octane-2,2'-[1,4]oxazolidine]-5'-one 20V, Negative-QTOF	splash10-001i-1900000000-ef9d5891371d20ab101f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Azaspiro[bicyclo[2.2.2]octane-2,2'-[1,4]oxazolidine]-5'-one 40V, Negative-QTOF	splash10-000f-8900000000-c6065e12147b97c30199	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8028441

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9852730

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 ]

Showing metabocard for 4-Azaspiro[bicyclo[2.2.2]octane-2,2'-[1,4]oxazolidine]-5'-one (HMDB0244796)

MOL for HMDB0244796 (4-Azaspiro[bicyclo[2.2.2]octane-2,2'-[1,4]oxazolidine]-5'-one)

3D MOL for HMDB0244796 (4-Azaspiro[bicyclo[2.2.2]octane-2,2'-[1,4]oxazolidine]-5'-one)

3D SDF for HMDB0244796 (4-Azaspiro[bicyclo[2.2.2]octane-2,2'-[1,4]oxazolidine]-5'-one)

3D-SDF for HMDB0244796 (4-Azaspiro[bicyclo[2.2.2]octane-2,2'-[1,4]oxazolidine]-5'-one)

PDB for HMDB0244796 (4-Azaspiro[bicyclo[2.2.2]octane-2,2'-[1,4]oxazolidine]-5'-one)

3D PDB for HMDB0244796 (4-Azaspiro[bicyclo[2.2.2]octane-2,2'-[1,4]oxazolidine]-5'-one)

SMILES for HMDB0244796 (4-Azaspiro[bicyclo[2.2.2]octane-2,2'-[1,4]oxazolidine]-5'-one)

INCHI for HMDB0244796 (4-Azaspiro[bicyclo[2.2.2]octane-2,2'-[1,4]oxazolidine]-5'-one)

Structure for HMDB0244796 (4-Azaspiro[bicyclo[2.2.2]octane-2,2'-[1,4]oxazolidine]-5'-one)

3D Structure for HMDB0244796 (4-Azaspiro[bicyclo[2.2.2]octane-2,2'-[1,4]oxazolidine]-5'-one)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra