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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-09 16:17:03 UTC

Update Date

2023-02-21 17:30:18 UTC

HMDB ID

HMDB0061079

Secondary Accession Numbers

HMDB61079

Metabolite Identification

Common Name

cevimeline trans-sulfoxide

Description

cevimeline trans-sulfoxide, also known as evoxac or FKS 508, 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. cevimeline trans-sulfoxide is a drug. cevimeline trans-sulfoxide is a very strong basic compound (based on its pKa). cevimeline trans-sulfoxide is a metabolite of cevimeline. It is used in the treatment of dry mouth associated with Sjögren's syndrome. Cevimeline (Evoxac) is a parasympathomimetic and muscarinic agonist, with particular effect on M3 receptors.

Structure

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

HMDB0061079
     RDKit          3D
cevimeline trans-sulfoxide
 30 32  0  0  0  0  0  0  0  0999 V2000
    2.9299    1.4114   -0.3955 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5568    0.1156   -1.0316 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2416   -0.0926   -1.2447 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5103   -0.2634   -0.1452 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2016   -1.0596    0.9068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8895   -1.1932    0.2189 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0458    1.0484    0.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4652    1.0027    0.5993 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2382    0.8020   -0.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5840   -0.2566   -1.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7212   -1.0988   -0.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5771   -1.3801    0.6739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7198   -0.1371    1.4923 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0511    1.5104   -0.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7433    1.3377    0.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4624    2.2998   -0.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1204   -0.0956   -1.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8027   -2.0542    1.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3087   -0.4489    1.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1477    1.8786   -0.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4294    1.3465    1.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3647    1.7124   -1.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2473    0.4489   -0.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0053    0.1870   -2.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3841   -0.9430   -1.8428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4234   -2.0486   -1.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5932   -1.6544    0.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2263   -2.2598    1.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7545   -0.0156    1.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0453   -0.0997    2.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  4  3  1  6
  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  6
  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

HMDB0061079
     RDKit          3D
cevimeline trans-sulfoxide
 30 32  0  0  0  0  0  0  0  0999 V2000
    2.9299    1.4114   -0.3955 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5568    0.1156   -1.0316 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2416   -0.0926   -1.2447 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5103   -0.2634   -0.1452 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2016   -1.0596    0.9068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8895   -1.1932    0.2189 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0458    1.0484    0.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4652    1.0027    0.5993 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2382    0.8020   -0.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5840   -0.2566   -1.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7212   -1.0988   -0.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5771   -1.3801    0.6739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7198   -0.1371    1.4923 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0511    1.5104   -0.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7433    1.3377    0.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4624    2.2998   -0.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1204   -0.0956   -1.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8027   -2.0542    1.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3087   -0.4489    1.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1477    1.8786   -0.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4294    1.3465    1.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3647    1.7124   -1.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2473    0.4489   -0.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0053    0.1870   -2.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3841   -0.9430   -1.8428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4234   -2.0486   -1.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5932   -1.6544    0.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2263   -2.2598    1.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7545   -0.0156    1.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0453   -0.0997    2.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  4  3  1  6
  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  6
  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                                 09-JUL-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-JUL-13         0                                  
HETATM    1  C   UNK     0      -2.405   0.453   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.101  -2.506   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.793  -0.213   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.386  -3.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.250  -1.344   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.422  -3.953   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.110  -3.315   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.633  -0.879   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.723  -1.886   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.222  -2.543   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       1.989  -3.283   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0      -0.101  -1.037   0.000  0.00  0.00           O+0
HETATM   13  S   UNK     0      -2.256  -2.287   0.000  0.00  0.00           S+0
CONECT    1    8                                                            
CONECT    2    4    9                                                       
CONECT    3    5    9                                                       
CONECT    4    2   11                                                       
CONECT    5    3   11                                                       
CONECT    6   10   11                                                       
CONECT    7   10   13                                                       
CONECT    8    1   12   13                                                  
CONECT    9    2    3   10                                                  
CONECT   10    6    7    9   12                                             
CONECT   11    4    5    6                                                  
CONECT   12    8   10                                                       
CONECT   13    7    8                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   30    0
END

COMPND    HMDB0061079
HETATM    1  C1  UNL     1       2.930   1.411  -0.396  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.557   0.116  -1.032  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.242  -0.093  -1.245  1.00  0.00           O  
HETATM    4  C3  UNL     1       0.510  -0.263  -0.145  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.202  -1.060   0.907  1.00  0.00           C  
HETATM    6  S1  UNL     1       2.889  -1.193   0.219  1.00  0.00           S  
HETATM    7  C5  UNL     1      -0.046   1.048   0.376  1.00  0.00           C  
HETATM    8  N1  UNL     1      -1.465   1.003   0.599  1.00  0.00           N  
HETATM    9  C6  UNL     1      -2.238   0.802  -0.593  1.00  0.00           C  
HETATM   10  C7  UNL     1      -1.584  -0.257  -1.483  1.00  0.00           C  
HETATM   11  C8  UNL     1      -0.721  -1.099  -0.542  1.00  0.00           C  
HETATM   12  C9  UNL     1      -1.577  -1.380   0.674  1.00  0.00           C  
HETATM   13  C10 UNL     1      -1.720  -0.137   1.492  1.00  0.00           C  
HETATM   14  H1  UNL     1       4.051   1.510  -0.488  1.00  0.00           H  
HETATM   15  H2  UNL     1       2.743   1.338   0.695  1.00  0.00           H  
HETATM   16  H3  UNL     1       2.462   2.300  -0.862  1.00  0.00           H  
HETATM   17  H4  UNL     1       3.120  -0.096  -1.961  1.00  0.00           H  
HETATM   18  H5  UNL     1       0.803  -2.054   1.087  1.00  0.00           H  
HETATM   19  H6  UNL     1       1.309  -0.449   1.838  1.00  0.00           H  
HETATM   20  H7  UNL     1       0.148   1.879  -0.340  1.00  0.00           H  
HETATM   21  H8  UNL     1       0.429   1.347   1.332  1.00  0.00           H  
HETATM   22  H9  UNL     1      -2.365   1.712  -1.201  1.00  0.00           H  
HETATM   23  H10 UNL     1      -3.247   0.449  -0.279  1.00  0.00           H  
HETATM   24  H11 UNL     1      -1.005   0.187  -2.295  1.00  0.00           H  
HETATM   25  H12 UNL     1      -2.384  -0.943  -1.843  1.00  0.00           H  
HETATM   26  H13 UNL     1      -0.423  -2.049  -1.015  1.00  0.00           H  
HETATM   27  H14 UNL     1      -2.593  -1.654   0.280  1.00  0.00           H  
HETATM   28  H15 UNL     1      -1.226  -2.260   1.245  1.00  0.00           H  
HETATM   29  H16 UNL     1      -2.755  -0.016   1.888  1.00  0.00           H  
HETATM   30  H17 UNL     1      -1.045  -0.100   2.367  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

HMDB0061079
     RDKit          3D
cevimeline trans-sulfoxide
 30 32  0  0  0  0  0  0  0  0999 V2000
    2.9299    1.4114   -0.3955 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5568    0.1156   -1.0316 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2416   -0.0926   -1.2447 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5103   -0.2634   -0.1452 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2016   -1.0596    0.9068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8895   -1.1932    0.2189 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0458    1.0484    0.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4652    1.0027    0.5993 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2382    0.8020   -0.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5840   -0.2566   -1.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7212   -1.0988   -0.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5771   -1.3801    0.6739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7198   -0.1371    1.4923 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0511    1.5104   -0.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7433    1.3377    0.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4624    2.2998   -0.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1204   -0.0956   -1.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8027   -2.0542    1.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3087   -0.4489    1.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1477    1.8786   -0.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4294    1.3465    1.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3647    1.7124   -1.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2473    0.4489   -0.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0053    0.1870   -2.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3841   -0.9430   -1.8428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4234   -2.0486   -1.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5932   -1.6544    0.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2263   -2.2598    1.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7545   -0.0156    1.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0453   -0.0997    2.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  4  3  1  6
  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  6
  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 NMR Assignments View Stereo Labels

Synonyms

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

Chemical Formula

C₁₀H₁₇NOS

Average Molecular Weight

199.313

Monoisotopic Molecular Weight

199.103084861

IUPAC Name

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

Traditional Name

cevimeline

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@@]2(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/t8-,10-/m1/s1

InChI Key

WUTYZMFRCNBCHQ-PSASIEDQSA-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 (HMDB: HMDB0061079)

Organ

Kidney (HMDB: HMDB0061079)
Liver (HMDB: HMDB0061079)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0061079)

Cellular substructure

Cytoplasm (HMDB: HMDB0061079)

Source

Endogenous

Endogenous (HMDB: HMDB0061079)

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
Water Solubility	2.41 g/L	ALOGPS
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	21.83 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
DarkChem	[M+H]+	143.151	31661259
DarkChem	[M-H]-	138.116	31661259
DeepCCS	[M+H]+	139.703	30932474
DeepCCS	[M-H]-	137.308	30932474
DeepCCS	[M-2H]-	170.851	30932474
DeepCCS	[M+Na]+	145.616	30932474
AllCCS	[M+H]+	141.9	32859911
AllCCS	[M+H-H2O]+	137.8	32859911
AllCCS	[M+NH4]+	145.7	32859911
AllCCS	[M+Na]+	146.8	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
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter)). Predicted by Afia on May 17, 2022.	3.08 minutes	32390414
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

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
cevimeline trans-sulfoxide	C[C@@H]1O[C@@]2(CS1)CN1CCC2CC1	2249.4	Standard polar	33892256
cevimeline trans-sulfoxide	C[C@@H]1O[C@@]2(CS1)CN1CCC2CC1	1499.3	Standard non polar	33892256
cevimeline trans-sulfoxide	C[C@@H]1O[C@@]2(CS1)CN1CCC2CC1	1561.5	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 - cevimeline trans-sulfoxide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a6s-9800000000-f9b0cb9ddc216c929dae	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - cevimeline trans-sulfoxide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - cevimeline trans-sulfoxide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - cevimeline trans-sulfoxide 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 - cevimeline trans-sulfoxide 10V, Positive-QTOF	splash10-0udi-0290000000-cde7376130ef505adcf1	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cevimeline trans-sulfoxide 20V, Positive-QTOF	splash10-0uk9-0940000000-fe4419672cd60afb3aaa	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cevimeline trans-sulfoxide 40V, Positive-QTOF	splash10-00di-0900000000-44107659d020619f7e6f	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cevimeline trans-sulfoxide 10V, Negative-QTOF	splash10-006t-8900000000-75f0f8979c0f6b3075ec	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cevimeline trans-sulfoxide 20V, Negative-QTOF	splash10-0002-2900000000-c77cd4678e6c68c7772d	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cevimeline trans-sulfoxide 40V, Negative-QTOF	splash10-0a4i-9000000000-4d51ec3e684b5f1fb866	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cevimeline trans-sulfoxide 10V, Negative-QTOF	splash10-0002-0900000000-c68541184104553670ab	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cevimeline trans-sulfoxide 20V, Negative-QTOF	splash10-0002-0900000000-1f35ab19be4dd41a4ab7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cevimeline trans-sulfoxide 40V, Negative-QTOF	splash10-05fr-4900000000-1d04e0df29d5d4923d2b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cevimeline trans-sulfoxide 10V, Positive-QTOF	splash10-0udi-0090000000-52c1bd0f2b61174e2b70	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cevimeline trans-sulfoxide 20V, Positive-QTOF	splash10-0udi-0090000000-52c1bd0f2b61174e2b70	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cevimeline trans-sulfoxide 40V, Positive-QTOF	splash10-05fr-2900000000-22c4abd86a9ca8e576e5	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DBSALT000805

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Cevimeline

METLIN ID

Not Available

PubChem Compound

83898

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

Not Available

Showing metabocard for cevimeline trans-sulfoxide (HMDB0061079)

MOL for HMDB0061079 (cevimeline trans-sulfoxide)

3D MOL for HMDB0061079 (cevimeline trans-sulfoxide)

3D SDF for HMDB0061079 (cevimeline trans-sulfoxide)

3D-SDF for HMDB0061079 (cevimeline trans-sulfoxide)

PDB for HMDB0061079 (cevimeline trans-sulfoxide)

3D PDB for HMDB0061079 (cevimeline trans-sulfoxide)

SMILES for HMDB0061079 (cevimeline trans-sulfoxide)

INCHI for HMDB0061079 (cevimeline trans-sulfoxide)

Structure for HMDB0061079 (cevimeline trans-sulfoxide)

3D Structure for HMDB0061079 (cevimeline trans-sulfoxide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra