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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:33:39 UTC

Update Date

2022-03-07 02:52:21 UTC

HMDB ID

HMDB0029936

Secondary Accession Numbers

HMDB29936

Metabolite Identification

Common Name

(2S,4R,5S)-Muscarine

Description

(2S,4R,5S)-Muscarine, also known as muscarin, belongs to the class of organic compounds known as pentoses. These are monosaccharides in which the carbohydrate moiety contains five carbon atoms. Based on a literature review very few articles have been published on (2S,4R,5S)-Muscarine.

Structure

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

HMDB0029936
     RDKit          3D
(2S,4R,5S)-Muscarine
 32 32  0  0  0  0  0  0  0  0999 V2000
    3.3936   -1.0909   -0.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6303   -0.1861    0.5930 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4749   -0.8198    0.9716 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699   -0.4098    0.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8506   -0.5482    0.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9878   -0.1650    0.0471 N   0  0  0  0  0  4  0  0  0  0  0  0
   -3.1312   -0.9125    0.5883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8557   -0.5733   -1.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3249    1.2215    0.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7882    1.0203   -0.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2935    1.1321   -0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9925    1.3577   -1.1940 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0694   -0.9096   -1.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1282   -2.1347   -0.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4909   -1.0015   -0.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3169    0.0090    1.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5126   -1.0568   -0.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8557   -0.0072    1.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9764   -1.6309    1.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9897   -0.7642   -0.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9210   -1.9832    0.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4336   -0.4294    1.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3724   -1.5613   -1.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9054   -0.7291   -1.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4225    0.1963   -1.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8864    1.8094   -0.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4481    1.3128    0.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0712    1.7339    1.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6366    1.2373   -1.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2321    1.7438    0.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4539    1.9900    0.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5492    2.1492   -1.1294 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
  6  7  1  0
  6  8  1  0
  6  9  1  0
  4 10  1  0
 10 11  1  0
 11 12  1  0
 11  2  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  7 20  1  0
  7 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 12 32  1  0
M  CHG  1   6   1
M  END

HMDB0029936
     RDKit          3D
(2S,4R,5S)-Muscarine
 32 32  0  0  0  0  0  0  0  0999 V2000
    3.3936   -1.0909   -0.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6303   -0.1861    0.5930 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4749   -0.8198    0.9716 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699   -0.4098    0.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8506   -0.5482    0.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9878   -0.1650    0.0471 N   0  0  0  0  0  4  0  0  0  0  0  0
   -3.1312   -0.9125    0.5883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8557   -0.5733   -1.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3249    1.2215    0.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7882    1.0203   -0.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2935    1.1321   -0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9925    1.3577   -1.1940 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0694   -0.9096   -1.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1282   -2.1347   -0.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4909   -1.0015   -0.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3169    0.0090    1.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5126   -1.0568   -0.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8557   -0.0072    1.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9764   -1.6309    1.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9897   -0.7642   -0.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9210   -1.9832    0.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4336   -0.4294    1.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3724   -1.5613   -1.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9054   -0.7291   -1.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4225    0.1963   -1.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8864    1.8094   -0.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4481    1.3128    0.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0712    1.7339    1.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6366    1.2373   -1.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2321    1.7438    0.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4539    1.9900    0.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5492    2.1492   -1.1294 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
  6  7  1  0
  6  8  1  0
  6  9  1  0
  4 10  1  0
 10 11  1  0
 11 12  1  0
 11  2  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  7 20  1  0
  7 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 12 32  1  0
M  CHG  1   6   1
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      -3.695  -2.155   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -2.463  -1.231   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.923  -1.693   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.001  -0.461   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.539  -0.461   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.695   1.231   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.463   0.307   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.923   0.769   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       3.387   2.155   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       2.309   0.923   0.000  0.00  0.00           N+1
HETATM   11  C   UNK     0       3.695   0.001   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.231   2.001   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4   10                                                       
CONECT    6    7                                                            
CONECT    7    2    6    8                                                  
CONECT    8    4    7                                                       
CONECT    9   10                                                            
CONECT   10    5    9   11   12                                             
CONECT   11   10                                                            
CONECT   12   10                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

COMPND    HMDB0029936
HETATM    1  C1  UNL     1       3.394  -1.091  -0.345  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.630  -0.186   0.593  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.475  -0.820   0.972  1.00  0.00           O  
HETATM    4  C3  UNL     1       0.470  -0.410   0.096  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.851  -0.548   0.828  1.00  0.00           C  
HETATM    6  N1  UNL     1      -1.988  -0.165   0.047  1.00  0.00           N1+
HETATM    7  C5  UNL     1      -3.131  -0.913   0.588  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.856  -0.573  -1.337  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.325   1.222   0.086  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.788   1.020  -0.261  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.293   1.132  -0.011  1.00  0.00           C  
HETATM   12  O2  UNL     1       2.992   1.358  -1.194  1.00  0.00           O  
HETATM   13  H1  UNL     1       3.069  -0.910  -1.393  1.00  0.00           H  
HETATM   14  H2  UNL     1       3.128  -2.135  -0.091  1.00  0.00           H  
HETATM   15  H3  UNL     1       4.491  -1.001  -0.217  1.00  0.00           H  
HETATM   16  H4  UNL     1       3.317   0.009   1.460  1.00  0.00           H  
HETATM   17  H5  UNL     1       0.513  -1.057  -0.800  1.00  0.00           H  
HETATM   18  H6  UNL     1      -0.856  -0.007   1.777  1.00  0.00           H  
HETATM   19  H7  UNL     1      -0.976  -1.631   1.088  1.00  0.00           H  
HETATM   20  H8  UNL     1      -3.990  -0.764  -0.121  1.00  0.00           H  
HETATM   21  H9  UNL     1      -2.921  -1.983   0.672  1.00  0.00           H  
HETATM   22  H10 UNL     1      -3.434  -0.429   1.539  1.00  0.00           H  
HETATM   23  H11 UNL     1      -1.372  -1.561  -1.404  1.00  0.00           H  
HETATM   24  H12 UNL     1      -2.905  -0.729  -1.717  1.00  0.00           H  
HETATM   25  H13 UNL     1      -1.423   0.196  -1.986  1.00  0.00           H  
HETATM   26  H14 UNL     1      -1.886   1.809  -0.747  1.00  0.00           H  
HETATM   27  H15 UNL     1      -3.448   1.313   0.006  1.00  0.00           H  
HETATM   28  H16 UNL     1      -2.071   1.734   1.033  1.00  0.00           H  
HETATM   29  H17 UNL     1       0.637   1.237  -1.337  1.00  0.00           H  
HETATM   30  H18 UNL     1       0.232   1.744   0.369  1.00  0.00           H  
HETATM   31  H19 UNL     1       2.454   1.990   0.652  1.00  0.00           H  
HETATM   32  H20 UNL     1       3.549   2.149  -1.129  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3   11   16
CONECT    3    4
CONECT    4    5   10   17
CONECT    5    6   18   19
CONECT    6    7    8    9
CONECT    7   20   21   22
CONECT    8   23   24   25
CONECT    9   26   27   28
CONECT   10   11   29   30
CONECT   11   12   31
CONECT   12   32
END

HMDB0029936
     RDKit          3D
(2S,4R,5S)-Muscarine
 32 32  0  0  0  0  0  0  0  0999 V2000
    3.3936   -1.0909   -0.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6303   -0.1861    0.5930 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4749   -0.8198    0.9716 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699   -0.4098    0.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8506   -0.5482    0.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9878   -0.1650    0.0471 N   0  0  0  0  0  4  0  0  0  0  0  0
   -3.1312   -0.9125    0.5883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8557   -0.5733   -1.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3249    1.2215    0.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7882    1.0203   -0.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2935    1.1321   -0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9925    1.3577   -1.1940 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0694   -0.9096   -1.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1282   -2.1347   -0.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4909   -1.0015   -0.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3169    0.0090    1.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5126   -1.0568   -0.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8557   -0.0072    1.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9764   -1.6309    1.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9897   -0.7642   -0.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9210   -1.9832    0.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4336   -0.4294    1.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3724   -1.5613   -1.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9054   -0.7291   -1.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4225    0.1963   -1.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8864    1.8094   -0.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4481    1.3128    0.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0712    1.7339    1.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6366    1.2373   -1.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2321    1.7438    0.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4539    1.9900    0.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5492    2.1492   -1.1294 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
  6  7  1  0
  6  8  1  0
  6  9  1  0
  4 10  1  0
 10 11  1  0
 11 12  1  0
 11  2  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  7 20  1  0
  7 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 12 32  1  0
M  CHG  1   6   1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(+)-(2S,4R,5S)-Muscarine	HMDB
(+)-Muscarine	HMDB
L-(+)-Muscarine	HMDB
Muscarin	HMDB
Muscarine	HMDB
Muscarine (alkaloid)	HMDB
Muscarine (the alkaloid)	HMDB
Muscarine chloride	HMDB
Muscarine II	HMDB
Muskarin	HMDB
Trimethyl(tetrahydro-4-hydroxy-5-methylfurfuryl)-ammonium	HMDB

Chemical Formula

C₉H₂₀NO₂

Average Molecular Weight

174.2606

Monoisotopic Molecular Weight

174.149403889

IUPAC Name

[(4-hydroxy-5-methyloxolan-2-yl)methyl]trimethylazanium

Traditional Name

[(4-hydroxy-5-methyloxolan-2-yl)methyl]trimethylazanium

CAS Registry Number

300-54-9

SMILES

CC1OC(C[N+](C)(C)C)CC1O

InChI Identifier

InChI=1S/C9H20NO2/c1-7-9(11)5-8(12-7)6-10(2,3)4/h7-9,11H,5-6H2,1-4H3/q+1

InChI Key

UQOFGTXDASPNLL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pentoses. These are monosaccharides in which the carbohydrate moiety contains five carbon atoms.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Pentoses

Alternative Parents

Substituents

Pentose monosaccharide
Quaternary ammonium salt
Tetraalkylammonium salt
Tetrahydrofuran
Secondary alcohol
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organopnictogen compound
Organic nitrogen compound
Organonitrogen compound
Amine
Organic salt
Alcohol
Organic cation
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Source

Endogenous

Endogenous (HMDB: HMDB0029936)

Exogenous

Food

Food (HMDB: HMDB0029936)

Exogenous (HMDB: HMDB0029936)

Process

Not Available

Role

Biological role

Mycotoxin (HMDB: HMDB0029936)

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	0.64 g/L	ALOGPS
logP	-3	ALOGPS
logP	-4.3	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	14.11	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	29.46 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	59.89 m³·mol⁻¹	ChemAxon
Polarizability	20.37 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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]+	144.152	30932474
DeepCCS	[M-H]-	141.448	30932474
DeepCCS	[M-2H]-	177.3	30932474
DeepCCS	[M+Na]+	152.838	30932474
AllCCS	[M+H]+	138.2	32859911
AllCCS	[M+H-H2O]+	134.3	32859911
AllCCS	[M+NH4]+	141.9	32859911
AllCCS	[M+Na]+	142.9	32859911
AllCCS	[M-H]-	150.6	32859911
AllCCS	[M+Na-2H]-	151.9	32859911
AllCCS	[M+HCOO]-	153.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(2S,4R,5S)-Muscarine	CC1OC(C[N+](C)(C)C)CC1O	1866.2	Standard polar	33892256
(2S,4R,5S)-Muscarine	CC1OC(C[N+](C)(C)C)CC1O	1010.7	Standard non polar	33892256
(2S,4R,5S)-Muscarine	CC1OC(C[N+](C)(C)C)CC1O	1235.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(2S,4R,5S)-Muscarine,1TMS,isomer #1	CC1OC(C[N+](C)(C)C)CC1O[Si](C)(C)C	1317.7	Semi standard non polar	33892256
(2S,4R,5S)-Muscarine,1TBDMS,isomer #1	CC1OC(C[N+](C)(C)C)CC1O[Si](C)(C)C(C)(C)C	1541.9	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,4R,5S)-Muscarine GC-MS (Non-derivatized) - 70eV, Positive	splash10-056r-9300000000-da938db8819a4007b177	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,4R,5S)-Muscarine GC-MS (1 TMS) - 70eV, Positive	splash10-00bi-9410000000-a38e12a370a1cb674c87	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,4R,5S)-Muscarine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,4R,5S)-Muscarine 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,4R,5S)-Muscarine 10V, Positive-QTOF	splash10-05fr-0900000000-a0080208160655ea0b73	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,4R,5S)-Muscarine 20V, Positive-QTOF	splash10-0ab9-2900000000-9edf94eafe412073184c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,4R,5S)-Muscarine 40V, Positive-QTOF	splash10-05fr-9100000000-c8c1131f5df11bfdcd19	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,4R,5S)-Muscarine 10V, Positive-QTOF	splash10-00di-5900000000-dc6f1c3cc2a46221b66f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,4R,5S)-Muscarine 20V, Positive-QTOF	splash10-01ot-9200000000-ef0c2c0097d10cfeab2b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,4R,5S)-Muscarine 40V, Positive-QTOF	splash10-0a4i-9000000000-91e38711547bc72905fc	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5079496

PDB ID

Not Available

ChEBI ID

522933

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for (2S,4R,5S)-Muscarine (HMDB0029936)

MOL for HMDB0029936 ((2S,4R,5S)-Muscarine)

3D MOL for HMDB0029936 ((2S,4R,5S)-Muscarine)

3D SDF for HMDB0029936 ((2S,4R,5S)-Muscarine)

3D-SDF for HMDB0029936 ((2S,4R,5S)-Muscarine)

PDB for HMDB0029936 ((2S,4R,5S)-Muscarine)

3D PDB for HMDB0029936 ((2S,4R,5S)-Muscarine)

SMILES for HMDB0029936 ((2S,4R,5S)-Muscarine)

INCHI for HMDB0029936 ((2S,4R,5S)-Muscarine)

Structure for HMDB0029936 ((2S,4R,5S)-Muscarine)

3D Structure for HMDB0029936 ((2S,4R,5S)-Muscarine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra