NP-MRD: Showing NP-Card for S-Adenosyl-L-methionine tosylate (NP0139212)

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Record Information

Version

2.0

Created at

2022-06-29 19:44:12 UTC

Updated at

2022-06-29 19:44:12 UTC

NP-MRD ID

NP0139212

Secondary Accession Numbers

None

Natural Product Identification

Common Name

S-Adenosyl-L-methionine tosylate

Description

52248-03-0, Also known as ademetionine or adomet, belongs to the class of organic compounds known as 5'-deoxy-5'-thionucleosides. These are 5'-deoxyribonucleosides in which the ribose is thio-substituted at the 5'position by a S-alkyl group. Based on a literature review very few articles have been published on 52248-03-0.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292221442D          

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M  CHG  2  11  -1  13   1
M  END

     RDKit          3D

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M  CHG  2   2   1  36  -1
M  END


  Mrv1652306292221442D          

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 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
 27 35  1  0  0  0  0
 31 36  1  0  0  0  0
 24 37  1  1  0  0  0
 23 38  1  1  0  0  0
M  CHG  2  11  -1  13   1
M  END
> <DATABASE_ID>
NP0139212

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=CC=C(C=C1)S([O-])(=O)=O.C[S+](CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C(N)N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C15H22N6O5S.C7H8O3S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21;1-6-2-4-7(5-3-6)11(8,9)10/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25);2-5H,1H3,(H,8,9,10)/t7-,8+,10+,11+,14+,27?;/m0./s1

> <INCHI_KEY>
VHPOFDUCFKOUHV-XKGORWRGSA-N

> <FORMULA>
C22H30N6O8S2

> <MOLECULAR_WEIGHT>
570.64

> <EXACT_MASS>
570.156654298

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
39.8466006560094

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(3S)-3-amino-3-carboxypropyl]({[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl})methylsulfanium 4-methylbenzene-1-sulfonate

> <ALOGPS_LOGP>
-0.96

> <JCHEM_LOGP>
-5.318663457073791

> <ALOGPS_LOGS>
-3.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.444250657541687

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7027541004150226

> <JCHEM_PKA_STRONGEST_BASIC>
9.414366078981788

> <JCHEM_POLAR_SURFACE_AREA>
182.62999999999997

> <JCHEM_REFRACTIVITY>
96.2349

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
SAMe tosylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0       0.000   4.060   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   2.520   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   1.750   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   0.210   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -0.560   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334   0.210   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334   1.750   0.000  0.00  0.00           C+0
HETATM    8  S   UNK     0      -0.000  -2.100   0.000  0.00  0.00           S+0
HETATM    9  O   UNK     0      -0.000  -3.640   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -1.540  -2.100   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       1.540  -2.100   0.000  0.00  0.00           O-1
HETATM   12  C   UNK     0      11.508   1.714   0.000  0.00  0.00           C+0
HETATM   13  S   UNK     0      11.508   0.174   0.000  0.00  0.00           S+1
HETATM   14  C   UNK     0      10.175  -0.596   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.841   0.174   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.507  -0.596   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.174   0.174   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.840  -0.596   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       6.174   1.714   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0       7.507  -2.136   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      12.842  -0.596   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.176   0.174   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.337   1.705   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      15.843   2.025   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.613   0.692   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      15.583  -0.453   0.000  0.00  0.00           O+0
HETATM   27  N   UNK     0      18.145   0.531   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      19.175   1.675   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      20.582   1.049   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      20.421  -0.483   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      21.451  -1.627   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0      20.976  -3.092   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      19.469  -3.412   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0      18.439  -2.268   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      18.915  -0.803   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0      22.958  -1.307   0.000  0.00  0.00           N+0
HETATM   37  O   UNK     0      16.469   3.432   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      13.192   2.736   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    5    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8                                                            
CONECT   12   13                                                            
CONECT   13   12   14   21                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   20                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   16                                                            
CONECT   21   13   22                                                       
CONECT   22   21   23   26                                                  
CONECT   23   22   24   38                                                  
CONECT   24   23   25   37                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25   22                                                       
CONECT   27   25   28   35                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   35                                                  
CONECT   31   30   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   30   27                                                  
CONECT   36   31                                                            
CONECT   37   24                                                            
CONECT   38   23                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   80    0
END

View in JSmol

Synonyms

Value	Source
Ademetionine	MeSH
AdoMet	MeSH
Gumbaral	MeSH
S Adenosyl L methionine	MeSH
S Adenosylmethionine	MeSH
S Adenosylmethionine sulfate tosylate	MeSH
S Amet	MeSH
S-Adenosyl-L-methionine	MeSH
S-Adenosylmethionine	MeSH
S-Adenosylmethionine sulfate tosylate	MeSH
SAM-e	MeSH
Samyr	MeSH

Chemical Formula

C₂₂H₃₀N₆O₈S₂

Average Mass

570.6400 Da

Monoisotopic Mass

570.15665 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC1=CC=C(C=C1)S([O-])(=O)=O.C[S+](CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C(N)N=CN=C12

InChI Identifier

InChI=1S/C15H22N6O5S.C7H8O3S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21;1-6-2-4-7(5-3-6)11(8,9)10/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25);2-5H,1H3,(H,8,9,10)/t7-,8+,10+,11+,14+,27?;/m0./s1

InChI Key

VHPOFDUCFKOUHV-XKGORWRGSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 5'-deoxy-5'-thionucleosides. These are 5'-deoxyribonucleosides in which the ribose is thio-substituted at the 5'position by a S-alkyl group.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

5'-deoxyribonucleosides

Sub Class

5'-deoxy-5'-thionucleosides

Direct Parent

5'-deoxy-5'-thionucleosides

Alternative Parents

Substituents

5'-deoxy-5'-thionucleoside
Methionine or derivatives
Glycosyl compound
N-glycosyl compound
P-methylbenzenesulfonate
6-aminopurine
Alpha-amino acid
Alpha-amino acid or derivatives
Pentose monosaccharide
L-alpha-amino acid
Benzenesulfonate
Tosyl compound
Arylsulfonic acid or derivatives
Benzenesulfonyl group
Imidazopyrimidine
Purine
1-sulfo,2-unsubstituted aromatic compound
Aminopyrimidine
Toluene
Thia fatty acid
Hydroxy fatty acid
Fatty acyl
Imidolactam
Benzenoid
Monocyclic benzene moiety
Monosaccharide
N-substituted imidazole
Pyrimidine
Heteroaromatic compound
Azole
Sulfonyl
Organosulfonic acid
Imidazole
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Oxolane
Amino acid or derivatives
Secondary alcohol
1,2-diol
Amino acid
Monocarboxylic acid or derivatives
Azacycle
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Carboxylic acid
Amine
Organic nitrogen compound
Carbonyl group
Organic oxide
Organic zwitterion
Alcohol
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Primary aliphatic amine
Hydrocarbon derivative
Primary amine
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Not Available

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8328587

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10153079

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for S-Adenosyl-L-methionine tosylate (NP0139212)

MOL for NP0139212 (S-Adenosyl-L-methionine tosylate)

3D MOL for NP0139212 (S-Adenosyl-L-methionine tosylate)

3D SDF for NP0139212 (S-Adenosyl-L-methionine tosylate)

3D-SDF for NP0139212 (S-Adenosyl-L-methionine tosylate)

PDB for NP0139212 (S-Adenosyl-L-methionine tosylate)

3D PDB for NP0139212 (S-Adenosyl-L-methionine tosylate)

SMILES for NP0139212 (S-Adenosyl-L-methionine tosylate)

INCHI for NP0139212 (S-Adenosyl-L-methionine tosylate)

Structure for NP0139212 (S-Adenosyl-L-methionine tosylate)

3D Structure for NP0139212 (S-Adenosyl-L-methionine tosylate)