MiMeDB: Showing metabocard for 6-[(methoxythio)carbonyl]pyridine-2-monothiocarboxylic acid S-methyl ester (MMDBc0008958)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 01:37:28 UTC

Update Date

2022-08-31 06:29:23 UTC

Metabolite ID

MMDBc0008958

Metabolite Identification

Common Name

6-[(methoxythio)carbonyl]pyridine-2-monothiocarboxylic acid S-methyl ester

Description

(methoxysulfanyl)({6-[(methylsulfanyl)carbonyl]pyridin-2-yl})methanone belongs to the class of organic compounds known as pyridinecarboxylic acids and derivatives. Pyridinecarboxylic acids and derivatives are compounds containing a pyridine ring bearing a carboxylic acid group or a derivative thereof (methoxysulfanyl)({6-[(methylsulfanyl)carbonyl]pyridin-2-yl})methanone is a moderately basic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1533004181501522D          

 15 15  0  0  0  0            999 V2000
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   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  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0008958

> <DATABASE_NAME>
MIME

> <SMILES>
COSC(=O)C1=CC=CC(=N1)C(=O)SC

> <INCHI_IDENTIFIER>
InChI=1S/C9H9NO3S2/c1-13-15-9(12)7-5-3-4-6(10-7)8(11)14-2/h3-5H,1-2H3

> <INCHI_KEY>
XPPYRVYJQXKVGP-UHFFFAOYSA-N

> <FORMULA>
C9H9NO3S2

> <MOLECULAR_WEIGHT>
243.3

> <EXACT_MASS>
243.002385502

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
23.55069274306957

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(methoxysulfanyl)({6-[(methylsulfanyl)carbonyl]pyridin-2-yl})methanone

> <ALOGPS_LOGP>
1.37

> <JCHEM_LOGP>
2.4832560189999997

> <ALOGPS_LOGS>
-2.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.364716203796985

> <JCHEM_POLAR_SURFACE_AREA>
56.26

> <JCHEM_REFRACTIVITY>
61.29690000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.00e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(methoxysulfanyl)({6-[(methylsulfanyl)carbonyl]pyridin-2-yl})methanone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 18-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-APR-15         0                                  
HETATM    1  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM    3  S   UNK     0       2.667   4.620   0.000  0.00  0.00           S+0
HETATM    4  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       0.000   1.540   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   14  S   UNK     0      -2.667   0.000   0.000  0.00  0.00           S+0
HETATM   15  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10    6                                                       
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

Synonyms

Value	Source
(Methoxysulphanyl)({6-[(methylsulphanyl)carbonyl]pyridin-2-yl})methanone	Generator

Molecular Formula

C₉H₉NO₃S₂

Average Mass

243.3

Monoisotopic Mass

243.002385502

IUPAC Name

(methoxysulfanyl)({6-[(methylsulfanyl)carbonyl]pyridin-2-yl})methanone

Traditional Name

(methoxysulfanyl)({6-[(methylsulfanyl)carbonyl]pyridin-2-yl})methanone

CAS Registry Number

Not Available

SMILES

COSC(=O)C1=CC=CC(=N1)C(=O)SC

InChI Identifier

InChI=1S/C9H9NO3S2/c1-13-15-9(12)7-5-3-4-6(10-7)8(11)14-2/h3-5H,1-2H3

InChI Key

XPPYRVYJQXKVGP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyridinecarboxylic acids and derivatives. Pyridinecarboxylic acids and derivatives are compounds containing a pyridine ring bearing a carboxylic acid group or a derivative thereof.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Pyridinecarboxylic acids and derivatives

Direct Parent

Pyridinecarboxylic acids and derivatives

Alternative Parents

Substituents

Pyridine carboxylic acid or derivatives
Heteroaromatic compound
Thiocarboxylic acid ester
Organic thioperoxide
Carbothioic s-ester
Carboxylic acid derivative
Thiocarboxylic acid or derivatives
Azacycle
Sulfenyl compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	2 g/L	ALOGPS
logP	1.37	ALOGPS
logP	2.48	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Basic)	2.36	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	56.26 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	61.3 m³·mol⁻¹	ChemAxon
Polarizability	23.55 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Not Available

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	1	Human feces; Human	Metabolic reconstruction

Exposure Sources

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

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

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

van Santen JA, Poynton EF, Iskakova D, McMann E, Alsup TA, Clark TN, Fergusson CH, Fewer DP, Hughes AH, McCadden CA, Parra J, Soldatou S, Rudolf JD, Janssen EM, Duncan KR, Linington RG: The Natural Products Atlas 2.0: a database of microbially-derived natural products. Nucleic Acids Res. 2022 Jan 7;50(D1):D1317-D1323. doi: 10.1093/nar/gkab941. [PubMed:34718710 ]

Showing metabocard for 6-[(methoxythio)carbonyl]pyridine-2-monothiocarboxylic acid S-methyl ester (MMDBc0008958)

MOL for #<Metabolite:0x00007fdb3426a888>

3D MOL for #<Metabolite:0x00007fdb3426a888>

3D SDF for #<Metabolite:0x00007fdb3426a888>

3D-SDF for #<Metabolite:0x00007fdb3426a888>

PDB for #<Metabolite:0x00007fdb3426a888>

3D PDB for #<Metabolite:0x00007fdb3426a888>

SMILES for #<Metabolite:0x00007fdb3426a888>

INCHI for #<Metabolite:0x00007fdb3426a888>

Structure for #<Metabolite:0x00007fdb3426a888>

3D Structure for #<Metabolite:0x00007fdb3426a888>