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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 06:53:39 UTC

Update Date

2021-09-26 23:01:05 UTC

HMDB ID

HMDB0249928

Secondary Accession Numbers

None

Metabolite Identification

Common Name

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

Description

(2S)-2-Methylspiro[1,3-oxathiolane-5,3'-1-azabicyclo[2.2.2]octane], also known as 2-methyspiro(1,3-oxathiolane-5,3)quinuclidine or af 102B, 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 (2S)-2-Methylspiro[1,3-oxathiolane-5,3'-1-azabicyclo[2.2.2]octane]. 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

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

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

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

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

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

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

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Methyspiro(1,3-oxathiolane-5,3)quinuclidine	HMDB
AF 102b	HMDB
AF 102b, (cis-(+))-isomer	HMDB
AF 102b, (trans)-isomer	HMDB
AF-102b	HMDB
Evoxac	HMDB
FKS 508	HMDB
FKS-508	HMDB
Cevimeline hydrochloride	HMDB

Chemical Formula

C₁₀H₁₇NOS

Average Molecular Weight

199.31

Monoisotopic Molecular Weight

199.103085345

IUPAC Name

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

Traditional Name

cevimeline

CAS Registry Number

Not 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 Key

WUTYZMFRCNBCHQ-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
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 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)

Source

Exogenous

Exogenous (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	1.46	ALOGPS
logP	1	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Basic)	8.59	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	12.47 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	55.92 m³·mol⁻¹	ChemAxon
Polarizability	21.89 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	140.313	30932474
DeepCCS	[M-H]-	137.697	30932474
DeepCCS	[M-2H]-	173.475	30932474
DeepCCS	[M+Na]+	148.932	30932474
AllCCS	[M+H]+	141.7	32859911
AllCCS	[M+H-H2O]+	137.7	32859911
AllCCS	[M+NH4]+	145.5	32859911
AllCCS	[M+Na]+	146.6	32859911
AllCCS	[M-H]-	148.2	32859911
AllCCS	[M+Na-2H]-	148.7	32859911
AllCCS	[M+HCOO]-	149.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	9.3266 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.2 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	778.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	259.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	125.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	159.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	58.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	306.1 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	344.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	492.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	667.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	128.3 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	971.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	201.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	217.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	529.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	410.5 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	189.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(2S)-2-Methylspiro[1,3-oxathiolane-5,3'-1-azabicyclo[2.2.2]octane]	CC1OC2(CS1)CN1CCC2CC1	2223.9	Standard polar	33892256
(2S)-2-Methylspiro[1,3-oxathiolane-5,3'-1-azabicyclo[2.2.2]octane]	CC1OC2(CS1)CN1CCC2CC1	1500.7	Standard non polar	33892256
(2S)-2-Methylspiro[1,3-oxathiolane-5,3'-1-azabicyclo[2.2.2]octane]	CC1OC2(CS1)CN1CCC2CC1	1556.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-Methylspiro[1,3-oxathiolane-5,3'-1-azabicyclo[2.2.2]octane] GC-MS (Non-derivatized) - 70eV, Positive	splash10-0bvm-7900000000-ee50556755fc931f4603	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-Methylspiro[1,3-oxathiolane-5,3'-1-azabicyclo[2.2.2]octane] 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 - (2S)-2-Methylspiro[1,3-oxathiolane-5,3'-1-azabicyclo[2.2.2]octane] 10V, Positive-QTOF	splash10-0udi-0090000000-52c1bd0f2b61174e2b70	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S)-2-Methylspiro[1,3-oxathiolane-5,3'-1-azabicyclo[2.2.2]octane] 20V, Positive-QTOF	splash10-0udi-0090000000-52c1bd0f2b61174e2b70	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S)-2-Methylspiro[1,3-oxathiolane-5,3'-1-azabicyclo[2.2.2]octane] 40V, Positive-QTOF	splash10-05fr-2900000000-22c4abd86a9ca8e576e5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S)-2-Methylspiro[1,3-oxathiolane-5,3'-1-azabicyclo[2.2.2]octane] 10V, Negative-QTOF	splash10-0002-0900000000-c68541184104553670ab	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S)-2-Methylspiro[1,3-oxathiolane-5,3'-1-azabicyclo[2.2.2]octane] 20V, Negative-QTOF	splash10-0002-0900000000-1f35ab19be4dd41a4ab7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S)-2-Methylspiro[1,3-oxathiolane-5,3'-1-azabicyclo[2.2.2]octane] 40V, Negative-QTOF	splash10-05fr-4900000000-1d04e0df29d5d4923d2b	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

2583

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

2684

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

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

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

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

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

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

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

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

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

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

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

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra