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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 13:53:05 UTC

Update Date

2021-09-26 23:08:35 UTC

HMDB ID

HMDB0254527

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Methidathion

Description

Methidathion, also known as supracide, belongs to the class of organic compounds known as 1,3,4-thiadiazol-3-yl-organothiophosphates. These are aromatic heterocyclic compounds containing a 1,3,4-thiadiazole ring, which is substituted at the 2-position with an organothiophosphate group. Acetylcholine esterase breaks down the neurotransmitter acetylcholine, which is released at nerve and muscle junctions, in order to allow the muscle or organ to relax. Increasing muscle weakness is a possibility and may result in death if respiratory muscles are involved. Methidathion is an extremely weak basic (essentially neutral) compound (based on its pKa). Methidathion is a potentially toxic compound. In females menstrual cycle disturbances, longer pregnancies, spontaneous abortions, stillbirths, and some developmental effects in offspring have been linked to organophosphate pesticide exposure. This compound has been identified in human blood as reported by (PMID: 31557052 ). Methidathion is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Methidathion is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

 
  Mrv0541 07031214152D          
 
 16 16  0  0  0  0            999 V2000
   16.1743  -11.2683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1779  -10.4422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8889  -10.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5988  -10.4361    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.3129  -10.0251    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.3129   -9.2032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5988   -8.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0269  -10.4319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0269  -11.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0269   -9.6059    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.3932  -10.1835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9048  -10.8499    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.3876  -11.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1403   -9.3935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1331  -12.2917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3227  -12.4601    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  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  2  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  1 13  2  0  0  0  0
 11 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254527

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=NN(CSP(=S)(OC)OC)C(=O)S1

> <INCHI_IDENTIFIER>
InChI=1S/C6H11N2O4PS3/c1-10-5-7-8(6(9)16-5)4-15-13(14,11-2)12-3/h4H2,1-3H3

> <INCHI_KEY>
MEBQXILRKZHVCX-UHFFFAOYSA-N

> <FORMULA>
C6H11N2O4PS3

> <MOLECULAR_WEIGHT>
302.331

> <EXACT_MASS>
301.961855432

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
26.971678028040333

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
O,O-dimethyl {[(5-methoxy-2-oxo-2,3-dihydro-1,3,4-thiadiazol-3-yl)methyl]sulfanyl}phosphonothioate

> <ALOGPS_LOGP>
1.18

> <JCHEM_LOGP>
2.292741286333333

> <ALOGPS_LOGS>
-2.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.79137396518698

> <JCHEM_POLAR_SURFACE_AREA>
60.36

> <JCHEM_REFRACTIVITY>
70.0086

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.04e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
O,O-dimethyl [(5-methoxy-2-oxo-1,3,4-thiadiazol-3-yl)methyl]sulfanylphosphonothioate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-JUL-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-JUL-12         0                                  
HETATM    1  N   UNK     0      30.192 -21.034   0.000  0.00  0.00           N+0
HETATM    2  N   UNK     0      30.199 -19.492   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      31.526 -18.721   0.000  0.00  0.00           C+0
HETATM    4  S   UNK     0      32.851 -19.481   0.000  0.00  0.00           S+0
HETATM    5  P   UNK     0      34.184 -18.714   0.000  0.00  0.00           P+0
HETATM    6  O   UNK     0      34.184 -17.179   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      32.851 -16.412   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      35.517 -19.473   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      35.517 -21.007   0.000  0.00  0.00           C+0
HETATM   10  S   UNK     0      35.517 -17.931   0.000  0.00  0.00           S+0
HETATM   11  C   UNK     0      28.734 -19.009   0.000  0.00  0.00           C+0
HETATM   12  S   UNK     0      27.822 -20.253   0.000  0.00  0.00           S+0
HETATM   13  C   UNK     0      28.723 -21.505   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      28.262 -17.534   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      28.248 -22.945   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      26.736 -23.259   0.000  0.00  0.00           C+0
CONECT    1    2   13                                                       
CONECT    2    1    3   11                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8   10                                             
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    5    9                                                       
CONECT    9    8                                                            
CONECT   10    5                                                            
CONECT   11    2   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12    1   15                                                  
CONECT   14   11                                                            
CONECT   15   13   16                                                       
CONECT   16   15                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

COMPND    HMDB0254527
HETATM    1  C1  UNL     1       4.790  -0.942  -1.556  1.00  0.00           C  
HETATM    2  O1  UNL     1       3.467  -1.438  -1.531  1.00  0.00           O  
HETATM    3  C2  UNL     1       2.498  -0.571  -0.981  1.00  0.00           C  
HETATM    4  N1  UNL     1       2.031  -0.538   0.259  1.00  0.00           N  
HETATM    5  N2  UNL     1       1.150   0.317   0.588  1.00  0.00           N  
HETATM    6  C3  UNL     1       0.606   0.378   1.967  1.00  0.00           C  
HETATM    7  S1  UNL     1      -0.828  -0.680   2.119  1.00  0.00           S  
HETATM    8  P1  UNL     1      -2.482  -0.070   1.007  1.00  0.00           P  
HETATM    9  S2  UNL     1      -3.883  -0.973   1.533  1.00  0.00           S  
HETATM   10  O2  UNL     1      -2.849   1.550   1.211  1.00  0.00           O  
HETATM   11  C4  UNL     1      -3.864   1.938   0.349  1.00  0.00           C  
HETATM   12  O3  UNL     1      -2.229  -0.454  -0.637  1.00  0.00           O  
HETATM   13  C5  UNL     1      -1.513  -1.660  -0.682  1.00  0.00           C  
HETATM   14  C6  UNL     1       0.712   1.171  -0.339  1.00  0.00           C  
HETATM   15  O4  UNL     1      -0.163   2.098  -0.213  1.00  0.00           O  
HETATM   16  S3  UNL     1       1.618   0.699  -1.711  1.00  0.00           S  
HETATM   17  H1  UNL     1       5.483  -1.642  -2.058  1.00  0.00           H  
HETATM   18  H2  UNL     1       4.848   0.047  -2.025  1.00  0.00           H  
HETATM   19  H3  UNL     1       5.096  -0.829  -0.477  1.00  0.00           H  
HETATM   20  H4  UNL     1       0.445   1.429   2.214  1.00  0.00           H  
HETATM   21  H5  UNL     1       1.364   0.001   2.699  1.00  0.00           H  
HETATM   22  H6  UNL     1      -4.850   1.986   0.830  1.00  0.00           H  
HETATM   23  H7  UNL     1      -3.898   1.190  -0.481  1.00  0.00           H  
HETATM   24  H8  UNL     1      -3.664   2.959  -0.067  1.00  0.00           H  
HETATM   25  H9  UNL     1      -1.550  -2.179   0.307  1.00  0.00           H  
HETATM   26  H10 UNL     1      -0.451  -1.440  -0.884  1.00  0.00           H  
HETATM   27  H11 UNL     1      -1.884  -2.346  -1.440  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3
CONECT    3    4    4   16
CONECT    4    5
CONECT    5    6   14
CONECT    6    7   20   21
CONECT    7    8
CONECT    8    9    9   10   12
CONECT   10   11
CONECT   11   22   23   24
CONECT   12   13
CONECT   13   25   26   27
CONECT   14   15   15   16
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Phosphorodithioic acid, S-[(5-methoxy-2-oxo-1,3,4-thiadiazol-3(2H)-yl)methyl] O,O-dimethyl ester	ChEBI
S-(2,3-Dihydro-5-methoxy-2-oxo-1,3,4-thiadiazol-3-methyl) dimethyl phosphorothiolothionate	ChEBI
S-[(5-Methoxy-2-oxo-1,3,4-thiadiazol-3(2H)-yl)methyl] O,O-dimethyl dithiophosphate	ChEBI
Supracide	ChEBI
Phosphorodithioate, S-[(5-methoxy-2-oxo-1,3,4-thiadiazol-3(2H)-yl)methyl] O,O-dimethyl ester	Generator
S-(2,3-Dihydro-5-methoxy-2-oxo-1,3,4-thiadiazol-3-methyl) dimethyl phosphorothiolothionic acid	Generator
S-[(5-Methoxy-2-oxo-1,3,4-thiadiazol-3(2H)-yl)methyl] O,O-dimethyl dithiophosphoric acid	Generator
O,O-Dimethyl S-(2-methoxy-1,3,4-thiadiazole-5)-(4H)-onyl-(4)-methylphosphorodithioate	MeSH
S-2,3-dihydro-5-Methoxy-2-oxo-1,3,4-thiadiazol-3-ylmethyl O,O-dimethyl phosphorodithioate	MeSH
S-(5-Methoxy-2-oxo-1,3,4-thiadiazol-3-(2H)-yl) O,O-dimethylphosphorodithioate	MeSH
Metidathion	MeSH

Chemical Formula

C₆H₁₁N₂O₄PS₃

Average Molecular Weight

302.331

Monoisotopic Molecular Weight

301.961855432

IUPAC Name

O,O-dimethyl {[(5-methoxy-2-oxo-2,3-dihydro-1,3,4-thiadiazol-3-yl)methyl]sulfanyl}phosphonothioate

Traditional Name

O,O-dimethyl [(5-methoxy-2-oxo-1,3,4-thiadiazol-3-yl)methyl]sulfanylphosphonothioate

CAS Registry Number

Not Available

SMILES

COC1=NN(CSP(=S)(OC)OC)C(=O)S1

InChI Identifier

InChI=1S/C6H11N2O4PS3/c1-10-5-7-8(6(9)16-5)4-15-13(14,11-2)12-3/h4H2,1-3H3

InChI Key

MEBQXILRKZHVCX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1,3,4-thiadiazol-3-yl-organothiophosphates. These are aromatic heterocyclic compounds containing a 1,3,4-thiadiazole ring, which is substituted at the 2-position with an organothiophosphate group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Thiadiazoles

Direct Parent

1,3,4-thiadiazol-3-yl-organothiophosphates

Alternative Parents

Substituents

1,3,4-thiadiazol-3-yl-organothiophosphate
Alkyl aryl ether
Dithiophosphate s-ester
Dithiophosphate o-ester
Heteroaromatic compound
Organic dithiophosphate
Azacycle
Sulfenyl compound
Organothiophosphorus compound
Ether
Organic oxide
Hydrocarbon derivative
Organic nitrogen compound
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

organic thiophosphate (CHEBI:34837 )
organothiophosphate insecticide (CHEBI:34837 )
Organophosphorus insecticides (C14431 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Cellular substructure

Membrane (HMDB: HMDB0254527)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Industrial application

Agrochemical (HMDB: HMDB0254527)

Agriculture

Pesticide

Acaricide (HMDB: HMDB0254527)

Biological role

Modulator

Inhibitor

EC 3.1.1.7 (acetylcholinesterase) inhibitor (HMDB: HMDB0254527)

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
logP	1.18	ALOGPS
logP	2.29	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Basic)	-9.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	60.36 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	70.01 m³·mol⁻¹	ChemAxon
Polarizability	26.97 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	151.447	30932474
DeepCCS	[M-H]-	148.802	30932474
DeepCCS	[M-2H]-	184.307	30932474
DeepCCS	[M+Na]+	160.093	30932474
AllCCS	[M+H]+	150.8	32859911
AllCCS	[M+H-H2O]+	148.3	32859911
AllCCS	[M+NH4]+	153.1	32859911
AllCCS	[M+Na]+	153.8	32859911
AllCCS	[M-H]-	148.7	32859911
AllCCS	[M+Na-2H]-	149.3	32859911
AllCCS	[M+HCOO]-	150.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Methidathion	COC1=NN(CSP(=S)(OC)OC)C(=O)S1	3160.1	Standard polar	33892256
Methidathion	COC1=NN(CSP(=S)(OC)OC)C(=O)S1	2038.1	Standard non polar	33892256
Methidathion	COC1=NN(CSP(=S)(OC)OC)C(=O)S1	2064.9	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 - Methidathion GC-MS (Non-derivatized) - 70eV, Positive	splash10-0229-9650000000-90b86210e49548eefd28	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methidathion GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-000b-9600000000-e57a196ea91d0a871b8b	2014-10-20	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Methidathion 90V, Positive-QTOF	splash10-0a4i-9000000000-65a78dd3d363cf20902a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Methidathion 75V, Positive-QTOF	splash10-0abi-9000000000-afbf99f53ac04c355e2b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Methidathion 60V, Positive-QTOF	splash10-059i-9000000000-a25f5e4e21a4a79e5ed9	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Methidathion 45V, Positive-QTOF	splash10-0079-9100000000-d08ecb728b3e5637fa89	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Methidathion 15V, Positive-QTOF	splash10-0002-2900000000-abce1a72497794da1539	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Methidathion 30V, Positive-QTOF	splash10-007a-9500000000-cbfe306a168d0eee91de	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methidathion 10V, Positive-QTOF	splash10-0ufr-0669000000-4c08c979983bd7c9d7a4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methidathion 20V, Positive-QTOF	splash10-0udi-3519000000-c37f9b32d5943c863283	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methidathion 40V, Positive-QTOF	splash10-014i-0900000000-065add8950330d0fc0e7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methidathion 10V, Negative-QTOF	splash10-0udi-4279000000-fea55d07d8b4df13a920	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methidathion 20V, Negative-QTOF	splash10-0a4i-9000000000-6250bc1397d71de7f6c5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methidathion 40V, Negative-QTOF	splash10-0a4i-9000000000-5da9ff2c3db6b25a255b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methidathion 10V, Positive-QTOF	splash10-0f6t-0906000000-bd6e03ff86b320d35167	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methidathion 20V, Positive-QTOF	splash10-00di-0900000000-82ead2f9508545c8fe36	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methidathion 40V, Positive-QTOF	splash10-00di-5900000000-3699972d20ee29ae1f54	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methidathion 10V, Negative-QTOF	splash10-0uk9-0609000000-0c4f0554b3910a4e954e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methidathion 20V, Negative-QTOF	splash10-00di-0901000000-55914153d26da6a92b69	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methidathion 40V, Negative-QTOF	splash10-0a4l-4900000000-abaad0569a52715d1c43	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C14431

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Methidathion

METLIN ID

Not Available

PubChem Compound

13709

PDB ID

Not Available

ChEBI ID

34837

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Methidathion (HMDB0254527)

MOL for HMDB0254527 (Methidathion)

3D MOL for HMDB0254527 (Methidathion)

3D SDF for HMDB0254527 (Methidathion)

3D-SDF for HMDB0254527 (Methidathion)

PDB for HMDB0254527 (Methidathion)

3D PDB for HMDB0254527 (Methidathion)

SMILES for HMDB0254527 (Methidathion)

INCHI for HMDB0254527 (Methidathion)

Structure for HMDB0254527 (Methidathion)

3D Structure for HMDB0254527 (Methidathion)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra