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Showing metabocard for (2S)-2-Methylspiro[1,3-oxathiolane-5,3'-1-azabicyclo[2.2.2]octane] (HMDB0249928)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 06:53:39 UTC
Update Date2021-09-26 23:01:05 UTC
HMDB IDHMDB0249928
Secondary Accession NumbersNone
Metabolite Identification
Common Name(2S)-2-Methylspiro[1,3-oxathiolane-5,3'-1-azabicyclo[2.2.2]octane]
Description5'-methyl-4-azaspiro[bicyclo[2.2.2]octane-2,2'-[1,4]oxathiolane] 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 5'-methyl-4-azaspiro[bicyclo[2.2.2]octane-2,2'-[1,4]oxathiolane]. This compound has been identified in human blood as reported by (PMID: 31557052 ). (2s)-2-methylspiro[1,3-oxathiolane-5,3'-1-azabicyclo[2.2.2]octane] is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (2S)-2-Methylspiro[1,3-oxathiolane-5,3'-1-azabicyclo[2.2.2]octane] 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 HMDB0249928 ((2S)-2-Methylspiro[1,3-oxathiolane-5,3'-1-azabicyclo[2.2.2]octane])


  Mrv1652309112108532D          

 13 15  0  0  0  0            999 V2000
    4.0798   -0.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3757    0.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6140   -0.2701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0773    0.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7232   -0.3887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9008   -0.4545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    0.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7867    0.9698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6091    1.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2488    0.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0127    0.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5074    1.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3099    0.8690    0.0000 S   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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
  2 13  1  0  0  0  0
M  END
Download

3D MOL for HMDB0249928 ((2S)-2-Methylspiro[1,3-oxathiolane-5,3'-1-azabicyclo[2.2.2]octane])

HMDB0249928
     RDKit          3D
(2S)-2-Methylspiro[1,3-oxathiolane-5,3'-1-azabicyclo[2.2.2]octane]
 30 32  0  0  0  0  0  0  0  0999 V2000
    2.7041    0.9776    1.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4692   -0.1609    0.8305 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2043   -0.6459    0.7582 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5086   -0.2153   -0.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3198   -0.3272   -1.5665 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9500    0.2099   -0.9042 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1131    1.1530   -0.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5391    1.0740    0.1265 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2757    0.6151   -1.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6249   -0.6443   -1.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6638   -1.1954   -0.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3662   -1.2623    0.8400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7271    0.1596    1.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9104    1.8980    1.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6410    0.8502    2.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8920    1.2276    2.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1433   -1.0012    1.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4009   -1.3636   -1.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9478    0.3734   -2.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3458    1.7182    0.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0675    1.7211   -1.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2994    1.4247   -1.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3252    0.4590   -0.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1347   -0.5365   -2.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4185   -1.4115   -1.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3145   -2.1693   -0.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6151   -1.6764    1.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2362   -1.9351    0.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0704    0.5238    2.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7808    0.1599    1.5533 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  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  6  2  1  0
 13  8  1  0
 11  4  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  5 18  1  0
  5 19  1  0
  7 20  1  0
  7 21  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
 12 28  1  0
 13 29  1  0
 13 30  1  0
M  END
Download

3D SDF for HMDB0249928 ((2S)-2-Methylspiro[1,3-oxathiolane-5,3'-1-azabicyclo[2.2.2]octane])


  Mrv1652309112108532D          

 13 15  0  0  0  0            999 V2000
    4.0798   -0.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3757    0.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6140   -0.2701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0773    0.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7232   -0.3887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9008   -0.4545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    0.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7867    0.9698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6091    1.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2488    0.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0127    0.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5074    1.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3099    0.8690    0.0000 S   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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
  2 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249928

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC2(CS1)CN1CCC2CC1

> <INCHI_IDENTIFIER>
InChI=1S/C10H17NOS/c1-8-12-10(7-13-8)6-11-4-2-9(10)3-5-11/h8-9H,2-7H2,1H3

> <INCHI_KEY>
WUTYZMFRCNBCHQ-UHFFFAOYSA-N

> <FORMULA>
C10H17NOS

> <MOLECULAR_WEIGHT>
199.31

> <EXACT_MASS>
199.103085345

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
21.890922606609713

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.46

> <JCHEM_LOGP>
0.996406311666666

> <ALOGPS_LOGS>
-1.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.594400747003007

> <JCHEM_POLAR_SURFACE_AREA>
12.47

> <JCHEM_REFRACTIVITY>
55.92210000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.41e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cevimeline

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0249928 ((2S)-2-Methylspiro[1,3-oxathiolane-5,3'-1-azabicyclo[2.2.2]octane])

HMDB0249928
     RDKit          3D
(2S)-2-Methylspiro[1,3-oxathiolane-5,3'-1-azabicyclo[2.2.2]octane]
 30 32  0  0  0  0  0  0  0  0999 V2000
    2.7041    0.9776    1.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4692   -0.1609    0.8305 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2043   -0.6459    0.7582 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5086   -0.2153   -0.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3198   -0.3272   -1.5665 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9500    0.2099   -0.9042 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1131    1.1530   -0.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5391    1.0740    0.1265 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2757    0.6151   -1.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6249   -0.6443   -1.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6638   -1.1954   -0.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3662   -1.2623    0.8400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7271    0.1596    1.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9104    1.8980    1.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6410    0.8502    2.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8920    1.2276    2.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1433   -1.0012    1.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4009   -1.3636   -1.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9478    0.3734   -2.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3458    1.7182    0.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0675    1.7211   -1.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2994    1.4247   -1.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3252    0.4590   -0.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1347   -0.5365   -2.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4185   -1.4115   -1.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3145   -2.1693   -0.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6151   -1.6764    1.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2362   -1.9351    0.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0704    0.5238    2.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7808    0.1599    1.5533 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  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  6  2  1  0
 13  8  1  0
 11  4  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  5 18  1  0
  5 19  1  0
  7 20  1  0
  7 21  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
 12 28  1  0
 13 29  1  0
 13 30  1  0
M  END
Download

PDB for HMDB0249928 ((2S)-2-Methylspiro[1,3-oxathiolane-5,3'-1-azabicyclo[2.2.2]octane])

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       7.616  -0.716   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.301   0.087   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.879  -0.504   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       3.878   0.665   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.217  -0.725   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       1.682  -0.848   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       0.808   0.419   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.469   1.810   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.004   1.933   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.331   1.116   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.890   0.189   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.680   1.980   0.000  0.00  0.00           C+0
HETATM   13  S   UNK     0       6.178   1.622   0.000  0.00  0.00           S+0
CONECT    1    2                                                            
CONECT    2    1    3   13                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9   12                                             
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    4   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10    6                                                       
CONECT   12    4   13                                                       
CONECT   13   12    2                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   30    0
END
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3D PDB for HMDB0249928 ((2S)-2-Methylspiro[1,3-oxathiolane-5,3'-1-azabicyclo[2.2.2]octane])

COMPND    HMDB0249928
HETATM    1  C1  UNL     1       2.704   0.978   1.739  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.469  -0.161   0.831  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.204  -0.646   0.758  1.00  0.00           O  
HETATM    4  C3  UNL     1       0.509  -0.215  -0.296  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.320  -0.327  -1.567  1.00  0.00           C  
HETATM    6  S1  UNL     1       2.950   0.210  -0.904  1.00  0.00           S  
HETATM    7  C5  UNL     1      -0.113   1.153  -0.171  1.00  0.00           C  
HETATM    8  N1  UNL     1      -1.539   1.074   0.126  1.00  0.00           N  
HETATM    9  C6  UNL     1      -2.276   0.615  -1.039  1.00  0.00           C  
HETATM   10  C7  UNL     1      -1.625  -0.644  -1.528  1.00  0.00           C  
HETATM   11  C8  UNL     1      -0.664  -1.195  -0.487  1.00  0.00           C  
HETATM   12  C9  UNL     1      -1.366  -1.262   0.840  1.00  0.00           C  
HETATM   13  C10 UNL     1      -1.727   0.160   1.234  1.00  0.00           C  
HETATM   14  H1  UNL     1       2.910   1.898   1.120  1.00  0.00           H  
HETATM   15  H2  UNL     1       3.641   0.850   2.352  1.00  0.00           H  
HETATM   16  H3  UNL     1       1.892   1.228   2.422  1.00  0.00           H  
HETATM   17  H4  UNL     1       3.143  -1.001   1.137  1.00  0.00           H  
HETATM   18  H5  UNL     1       1.401  -1.364  -1.886  1.00  0.00           H  
HETATM   19  H6  UNL     1       0.948   0.373  -2.326  1.00  0.00           H  
HETATM   20  H7  UNL     1       0.346   1.718   0.653  1.00  0.00           H  
HETATM   21  H8  UNL     1       0.068   1.721  -1.103  1.00  0.00           H  
HETATM   22  H9  UNL     1      -2.299   1.425  -1.778  1.00  0.00           H  
HETATM   23  H10 UNL     1      -3.325   0.459  -0.704  1.00  0.00           H  
HETATM   24  H11 UNL     1      -1.135  -0.536  -2.511  1.00  0.00           H  
HETATM   25  H12 UNL     1      -2.418  -1.411  -1.648  1.00  0.00           H  
HETATM   26  H13 UNL     1      -0.314  -2.169  -0.857  1.00  0.00           H  
HETATM   27  H14 UNL     1      -0.615  -1.676   1.572  1.00  0.00           H  
HETATM   28  H15 UNL     1      -2.236  -1.935   0.819  1.00  0.00           H  
HETATM   29  H16 UNL     1      -1.070   0.524   2.059  1.00  0.00           H  
HETATM   30  H17 UNL     1      -2.781   0.160   1.553  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3    6   17
CONECT    3    4
CONECT    4    5    7   11
CONECT    5    6   18   19
CONECT    7    8   20   21
CONECT    8    9   13
CONECT    9   10   22   23
CONECT   10   11   24   25
CONECT   11   12   26
CONECT   12   13   27   28
CONECT   13   29   30
END
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SMILES for HMDB0249928 ((2S)-2-Methylspiro[1,3-oxathiolane-5,3'-1-azabicyclo[2.2.2]octane])

CC1OC2(CS1)CN1CCC2CC1
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INCHI for HMDB0249928 ((2S)-2-Methylspiro[1,3-oxathiolane-5,3'-1-azabicyclo[2.2.2]octane])

InChI=1S/C10H17NOS/c1-8-12-10(7-13-8)6-11-4-2-9(10)3-5-11/h8-9H,2-7H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-Methyspiro(1,3-oxathiolane-5,3)quinuclidineMeSH
AF 102bMeSH
AF 102b, (cis-(+))-isomerMeSH
AF 102b, (trans)-isomerMeSH
AF-102bMeSH
EvoxacMeSH
FKS 508MeSH
FKS-508MeSH
Cevimeline hydrochlorideMeSH
Chemical FormulaC10H17NOS
Average Molecular Weight199.31
Monoisotopic Molecular Weight199.103085345
IUPAC Name5'-methyl-4-azaspiro[bicyclo[2.2.2]octane-2,2'-[1,4]oxathiolane]
Traditional Namecevimeline
CAS Registry NumberNot Available
SMILES
CC1OC2(CS1)CN1CCC2CC1
InChI Identifier
InChI=1S/C10H17NOS/c1-8-12-10(7-13-8)6-11-4-2-9(10)3-5-11/h8-9H,2-7H2,1H3
InChI KeyWUTYZMFRCNBCHQ-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.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzaspirodecane derivatives
Sub ClassNot Available
Direct ParentAzaspirodecane derivatives
Alternative Parents
Substituents
  • Azaspirodecane
  • Quinuclidine
  • Piperidine
  • Monothioacetal
  • Oxathiolane
  • Tertiary amine
  • Tertiary aliphatic amine
  • Oxacycle
  • Azacycle
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Amine
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
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
logP1.46ALOGPS
logP1ChemAxon
logS-1.9ALOGPS
pKa (Strongest Basic)8.59ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.47 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity55.92 m³·mol⁻¹ChemAxon
Polarizability21.89 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+140.31330932474
DeepCCS[M-H]-137.69730932474
DeepCCS[M-2H]-173.47530932474
DeepCCS[M+Na]+148.93230932474
AllCCS[M+H]+141.732859911
AllCCS[M+H-H2O]+137.732859911
AllCCS[M+NH4]+145.532859911
AllCCS[M+Na]+146.632859911
AllCCS[M-H]-148.232859911
AllCCS[M+Na-2H]-148.732859911
AllCCS[M+HCOO]-149.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(2S)-2-Methylspiro[1,3-oxathiolane-5,3'-1-azabicyclo[2.2.2]octane]CC1OC2(CS1)CN1CCC2CC12223.9Standard polar33892256
(2S)-2-Methylspiro[1,3-oxathiolane-5,3'-1-azabicyclo[2.2.2]octane]CC1OC2(CS1)CN1CCC2CC11500.7Standard non polar33892256
(2S)-2-Methylspiro[1,3-oxathiolane-5,3'-1-azabicyclo[2.2.2]octane]CC1OC2(CS1)CN1CCC2CC11556.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (2S)-2-Methylspiro[1,3-oxathiolane-5,3'-1-azabicyclo[2.2.2]octane] GC-MS (Non-derivatized) - 70eV, Positivesplash10-0bvm-7900000000-ee50556755fc931f46032021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2S)-2-Methylspiro[1,3-oxathiolane-5,3'-1-azabicyclo[2.2.2]octane] 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 - (2S)-2-Methylspiro[1,3-oxathiolane-5,3'-1-azabicyclo[2.2.2]octane] 10V, Positive-QTOFsplash10-0udi-0090000000-52c1bd0f2b61174e2b702021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2S)-2-Methylspiro[1,3-oxathiolane-5,3'-1-azabicyclo[2.2.2]octane] 20V, Positive-QTOFsplash10-0udi-0090000000-52c1bd0f2b61174e2b702021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2S)-2-Methylspiro[1,3-oxathiolane-5,3'-1-azabicyclo[2.2.2]octane] 40V, Positive-QTOFsplash10-05fr-2900000000-22c4abd86a9ca8e576e52021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2S)-2-Methylspiro[1,3-oxathiolane-5,3'-1-azabicyclo[2.2.2]octane] 10V, Negative-QTOFsplash10-0002-0900000000-c68541184104553670ab2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2S)-2-Methylspiro[1,3-oxathiolane-5,3'-1-azabicyclo[2.2.2]octane] 20V, Negative-QTOFsplash10-0002-0900000000-1f35ab19be4dd41a4ab72021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2S)-2-Methylspiro[1,3-oxathiolane-5,3'-1-azabicyclo[2.2.2]octane] 40V, Negative-QTOFsplash10-05fr-4900000000-1d04e0df29d5d4923d2b2021-10-12Wishart 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 ID2583
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
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 ]