NP-MRD: Showing NP-Card for Ekatin (NP0062308)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-04-28 06:59:54 UTC

Updated at

2022-04-28 06:59:54 UTC

NP-MRD ID

NP0062308

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Ekatin

Description

Thiometon, also known as ekatin or m 81, belongs to the class of organic compounds known as dithiophosphate o-esters. These are o-ester derivatives of dithiophosphates, with the general structure RSP(O)(O)=S (R = organyl group). Ekatin is found in Streptomyces griseus subsp. psychrophilus. Thiometon is possibly neutral.

Structure

MOL 3D MOL SDF PDB SMILES InChI

HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         0                                  
HETATM    1  C   UNK     0      -4.056   4.771   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.207   3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.206   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.516   4.771   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.206   3.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.207   1.540   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       1.540   0.000   0.000  0.00  0.00           O+0
HETATM    9  P   UNK     0       2.874   0.770   0.000  0.00  0.00           P+0
HETATM   10  S   UNK     0       3.644  -0.564   0.000  0.00  0.00           S+0
HETATM   11  S   UNK     0      -1.746   3.437   0.000  0.00  0.00           S+0
HETATM   12  S   UNK     0       2.104   2.104   0.000  0.00  0.00           S+0
CONECT    1    4                                                            
CONECT    2    7                                                            
CONECT    3    8                                                            
CONECT    4    1   11                                                       
CONECT    5    6   11                                                       
CONECT    6    5   12                                                       
CONECT    7    2    9                                                       
CONECT    8    3    9                                                       
CONECT    9    7    8   10   12                                             
CONECT   10    9                                                            
CONECT   11    4    5                                                       
CONECT   12    6    9                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

View in JSmol

Synonyms

Value	Source
Ekatin	ChEBI
m 81	ChEBI
O,O-Dimethyl-S-(2-ethylmercaptoethyl) dithiophosphate	ChEBI
Phosphorodithioic acid, S-(2-(ethylthio)ethyl) O,O-dimethyl ester	ChEBI
S-[2-(Ethylsulfanyl)ethyl] O,O-dimethyl dithiophosphate	ChEBI
O,O-Dimethyl-S-(2-ethylmercaptoethyl) dithiophosphoric acid	Generator
Phosphorodithioate, S-(2-(ethylthio)ethyl) O,O-dimethyl ester	Generator
S-[2-(Ethylsulfanyl)ethyl] O,O-dimethyl dithiophosphoric acid	Generator
S-[2-(Ethylsulphanyl)ethyl] O,O-dimethyl dithiophosphate	Generator
S-[2-(Ethylsulphanyl)ethyl] O,O-dimethyl dithiophosphoric acid	Generator
Intration	MeSH
2-Ethylsulphanylethylsulphanyl-dimethoxy-sulphanylidene-$l^{5}-phosphane	Generator
Thiometon	MeSH

Chemical Formula

C₆H₁₅O₂PS₃

Average Mass

246.3400 Da

Monoisotopic Mass

245.99718 Da

IUPAC Name

O,O-dimethyl {[2-(ethylsulfanyl)ethyl]sulfanyl}phosphonothioate

Traditional Name

veltin

CAS Registry Number

Not Available

SMILES

CCSCCSP(=S)(OC)OC

InChI Identifier

InChI=1S/C6H15O2PS3/c1-4-11-5-6-12-9(10,7-2)8-3/h4-6H2,1-3H3

InChI Key

OPASCBHCTNRLRM-UHFFFAOYSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces griseus subsp. psychrophilus	Bacteria	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dithiophosphate o-esters. These are o-ester derivatives of dithiophosphates, with the general structure RSP(O)(O)=S (R = organyl group).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic dithiophosphoric acids and derivatives

Sub Class

Dithiophosphate O-esters

Direct Parent

Dithiophosphate O-esters

Alternative Parents

Substituents

Dithiophosphate o-ester
Dithiophosphate s-ester
Dialkylthioether
Sulfenyl compound
Thioether
Organothiophosphorus compound
Organic oxygen compound
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

organic thiophosphate (CHEBI:38962 )
organothiophosphate insecticide (CHEBI:38962 )
Organophosphorus insecticides (C18665 )

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
logP	2.98	ALOGPS
logP	2.32	ChemAxon
logS	-3.8	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	18.46 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	64.62 m³·mol⁻¹	ChemAxon
Polarizability	25.3 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00018849

Chemspider ID

Not Available

KEGG Compound ID

C18665

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12541

PDB ID

Not Available

ChEBI ID

38962

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Ekatin (NP0062308)

MOL for NP0062308 (Ekatin)

3D MOL for NP0062308 (Ekatin)

3D SDF for NP0062308 (Ekatin)

3D-SDF for NP0062308 (Ekatin)

PDB for NP0062308 (Ekatin)

3D PDB for NP0062308 (Ekatin)

SMILES for NP0062308 (Ekatin)

INCHI for NP0062308 (Ekatin)

Structure for NP0062308 (Ekatin)

3D Structure for NP0062308 (Ekatin)