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Showing metabocard for Methomyl (HMDB0031804)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:45:34 UTC
Update Date2022-03-07 02:53:07 UTC
HMDB IDHMDB0031804
Secondary Accession Numbers
  • HMDB31804
Metabolite Identification
Common NameMethomyl
DescriptionMethomyl, also known as lannate or du pont 1179, belongs to the class of organic compounds known as carboximidic acids and derivatives. Carboximidic acids and derivatives are compounds containing a carboximidic group, with the general formula R-C(=NR1)OR2. Based on a literature review very few articles have been published on Methomyl.
Structure
Data?1563862173
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031804 (Methomyl)


  Mrv1652305271900202D          

 10  9  0  0  0  0            999 V2000
    2.0625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    2.8579    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  6  2  1  4  0  0  0
  6  5  2  0  0  0  0
  7  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  3  1  0  0  0  0
 10  4  1  0  0  0  0
M  END
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3D MOL for HMDB0031804 (Methomyl)

HMDB0031804
     RDKit          3D
Methomyl
 20 19  0  0  0  0  0  0  0  0999 V2000
   -2.7241    1.1497   -0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1574   -0.1997    0.0900 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4364   -1.2370   -0.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9528   -2.5219    0.0234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1549   -0.9911   -0.6408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4789    0.0700   -0.0829 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8077    0.1169   -0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5594   -1.0272   -0.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6809    1.5083    0.6972 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4618    1.2774    0.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2563    1.3046   -1.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1318    1.5538    0.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6572    1.7865   -0.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3729   -2.6895    0.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9536   -1.9247   -0.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4141   -1.2956    0.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9758   -0.7186   -1.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8494    1.9838   -0.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7222    0.2324    0.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8977    1.6218    1.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  4 14  1  0
  8 15  1  0
  8 16  1  0
  8 17  1  0
 10 18  1  0
 10 19  1  0
 10 20  1  0
M  END
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3D SDF for HMDB0031804 (Methomyl)


  Mrv1652305271900202D          

 10  9  0  0  0  0            999 V2000
    2.0625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    2.8579    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  6  2  1  4  0  0  0
  6  5  2  0  0  0  0
  7  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  3  1  0  0  0  0
 10  4  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031804

> <DATABASE_NAME>
hmdb

> <SMILES>
CS\C(C)=N\OC(O)=NC

> <INCHI_IDENTIFIER>
InChI=1S/C5H10N2O2S/c1-4(10-3)7-9-5(8)6-2/h1-3H3,(H,6,8)/b7-4+

> <INCHI_KEY>
UHXUZOCRWCRNSJ-QPJJXVBHSA-N

> <FORMULA>
C5H10N2O2S

> <MOLECULAR_WEIGHT>
162.21

> <EXACT_MASS>
162.046298264

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
16.35316125333509

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(E)-[(methyl-C-hydroxycarbonimidoyl)oxy][1-(methylsulfanyl)ethylidene]amine

> <ALOGPS_LOGP>
1.07

> <JCHEM_LOGP>
1.5392852563333332

> <ALOGPS_LOGS>
-1.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4795662198301596

> <JCHEM_PKA_STRONGEST_BASIC>
1.329100519089518

> <JCHEM_POLAR_SURFACE_AREA>
54.18000000000001

> <JCHEM_REFRACTIVITY>
40.7768

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.76e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lannate LV

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0031804 (Methomyl)

HMDB0031804
     RDKit          3D
Methomyl
 20 19  0  0  0  0  0  0  0  0999 V2000
   -2.7241    1.1497   -0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1574   -0.1997    0.0900 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4364   -1.2370   -0.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9528   -2.5219    0.0234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1549   -0.9911   -0.6408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4789    0.0700   -0.0829 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8077    0.1169   -0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5594   -1.0272   -0.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6809    1.5083    0.6972 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4618    1.2774    0.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2563    1.3046   -1.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1318    1.5538    0.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6572    1.7865   -0.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3729   -2.6895    0.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9536   -1.9247   -0.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4141   -1.2956    0.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9758   -0.7186   -1.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8494    1.9838   -0.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7222    0.2324    0.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8977    1.6218    1.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  4 14  1  0
  8 15  1  0
  8 16  1  0
  8 17  1  0
 10 18  1  0
 10 19  1  0
 10 20  1  0
M  END
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PDB for HMDB0031804 (Methomyl)

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  C   UNK     0       3.850   4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   5.335   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.310   4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0       1.540   2.667   0.000  0.00  0.00           N+0
HETATM    8  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       2.310   1.334   0.000  0.00  0.00           O+0
HETATM   10  S   UNK     0       1.540   5.335   0.000  0.00  0.00           S+0
CONECT    1    4                                                            
CONECT    2    6                                                            
CONECT    3   10                                                            
CONECT    4    1    7   10                                                  
CONECT    5    6    8    9                                                  
CONECT    6    2    5                                                       
CONECT    7    4    9                                                       
CONECT    8    5                                                            
CONECT    9    5    7                                                       
CONECT   10    3    4                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for HMDB0031804 (Methomyl)

COMPND    HMDB0031804
HETATM    1  C1  UNL     1      -2.724   1.150  -0.074  1.00  0.00           C  
HETATM    2  N1  UNL     1      -3.157  -0.200   0.090  1.00  0.00           N  
HETATM    3  C2  UNL     1      -2.436  -1.237  -0.170  1.00  0.00           C  
HETATM    4  O1  UNL     1      -2.953  -2.522   0.023  1.00  0.00           O  
HETATM    5  O2  UNL     1      -1.155  -0.991  -0.641  1.00  0.00           O  
HETATM    6  N2  UNL     1      -0.479   0.070  -0.083  1.00  0.00           N  
HETATM    7  C3  UNL     1       0.808   0.117  -0.034  1.00  0.00           C  
HETATM    8  C4  UNL     1       1.559  -1.027  -0.607  1.00  0.00           C  
HETATM    9  S1  UNL     1       1.681   1.508   0.697  1.00  0.00           S  
HETATM   10  C5  UNL     1       3.462   1.277   0.611  1.00  0.00           C  
HETATM   11  H1  UNL     1      -2.256   1.305  -1.068  1.00  0.00           H  
HETATM   12  H2  UNL     1      -2.132   1.554   0.765  1.00  0.00           H  
HETATM   13  H3  UNL     1      -3.657   1.787  -0.100  1.00  0.00           H  
HETATM   14  H4  UNL     1      -3.373  -2.690   0.948  1.00  0.00           H  
HETATM   15  H5  UNL     1       0.954  -1.925  -0.727  1.00  0.00           H  
HETATM   16  H6  UNL     1       2.414  -1.296   0.050  1.00  0.00           H  
HETATM   17  H7  UNL     1       1.976  -0.719  -1.570  1.00  0.00           H  
HETATM   18  H8  UNL     1       3.849   1.984  -0.165  1.00  0.00           H  
HETATM   19  H9  UNL     1       3.722   0.232   0.382  1.00  0.00           H  
HETATM   20  H10 UNL     1       3.898   1.622   1.580  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3    3
CONECT    3    4    5
CONECT    4   14
CONECT    5    6
CONECT    6    7    7
CONECT    7    8    9
CONECT    8   15   16   17
CONECT    9   10
CONECT   10   18   19   20
END
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SMILES for HMDB0031804 (Methomyl)

CS\C(C)=N\OC(O)=NC
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INCHI for HMDB0031804 (Methomyl)

InChI=1S/C5H10N2O2S/c1-4(10-3)7-9-5(8)6-2/h1-3H3,(H,6,8)/b7-4+
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1-(Methylthio)acetaldehyde O-methylcarbamoyloximeHMDB
1-(Methylthio)ethylideneamino methylcarbamateHMDB
2-Methylthio-acetaldehyd-O-(methylcarbamoyl)-oximHMDB
2-Methylthio-acetaldehyd-O-(methylcarbamoyl)-oximeHMDB
2-Methylthio-propionaldehyd-O-(methylcarbamoyl)-oximHMDB
3-Thiabutan-2-one, O-(methylcarbamoyl)oximeHMDB
Acetimidothioic acid, methyl-, N-(methylcarbamoyl) esterHMDB
Du pont 1179HMDB
Du pont insecticide 1179HMDB
Dupont 1179HMDB
FlytekHMDB
Insecticide 1,179HMDB
Insecticide 1179HMDB
KipsinHMDB
LannabaitHMDB
LannateHMDB
Lannate 20HMDB
Lannate LHMDB
Lannate LBHMDB
Lannate LVHMDB
Lannate(R)HMDB
LanoxHMDB
Lanox 216HMDB
LANOX 90HMDB
MemileneHMDB
MesomileHMDB
MethavinHMDB
MethomexHMDB
Methomyl (lannate)HMDB
Methomyl 5gHMDB
Methomyl lannateHMDB
Methyl (1E)-N-([(methylamino)carbonyl]oxy)ethanimidothioateHMDB
Methyl N-(((methylamino)carbonyl)oxy)ethanimidothioateHMDB
Methyl N-((methylcarbamoyl)oxy)thioacetimidateHMDB
Methyl N-(methylcarbamoyloxy)ethanimidothioateHMDB
Methyl N-[(methylcarbamoyl)oxy]thioacetimidateHMDB
Methyl N-[[(methylamino)carbonyl]oxy]ethanimidothioate, 9ciHMDB
Methyl O-(methylcarbamoyl)thiolacethohydroxamateHMDB
Methyl O-(methylcarbamoyl)thiolacetohydroxamateHMDB
Methyl O-(methylcarbamyl)thiolacetohydroxamateHMDB
MetomilHMDB
N-((Methylcarbamoyl)oxy)thioacetimidic acid methyl esterHMDB
N-[(Methylcarbamoyl)oxy]thioacetimidic acid methyl esterHMDB
N-[[(Methylamino)carbonyl]oxy]-2-(methylthio)ethanimineHMDB
Nu-bait IIHMDB
NudrinHMDB
S-Methyl N-(methylcarbamoyloxy)thioacetimidateHMDB
S-Methyl N-[[(methylamino)carbonyl]oxy]ethanimidothioateHMDB
Sorex golden fly baitHMDB
Thiobutan-2-one, O-(methylcarbamoyl)oximeHMDB
20, LannateHMDB
Chemical FormulaC5H10N2O2S
Average Molecular Weight162.21
Monoisotopic Molecular Weight162.046298264
IUPAC Name(E)-[(methyl-C-hydroxycarbonimidoyl)oxy][1-(methylsulfanyl)ethylidene]amine
Traditional Namelannate LV
CAS Registry Number16752-77-5
SMILES
CS\C(C)=N\OC(O)=NC
InChI Identifier
InChI=1S/C5H10N2O2S/c1-4(10-3)7-9-5(8)6-2/h1-3H3,(H,6,8)/b7-4+
InChI KeyUHXUZOCRWCRNSJ-QPJJXVBHSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as carboximidic acids and derivatives. Carboximidic acids and derivatives are compounds containing a carboximidic group, with the general formula R-C(=NR1)OR2.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboximidic acids and derivatives
Sub ClassNot Available
Direct ParentCarboximidic acids and derivatives
Alternative Parents
Substituents
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Sulfenyl compound
  • Carboximidic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Imine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect
Health effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Industrial applicationEnvironmental roleBiological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point78 - 79 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility58 mg/mL at 25 °CNot Available
LogP0.60Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility10.9 g/LALOGPS
logP1.07ALOGPS
logP1.54ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)3.48ChemAxon
pKa (Strongest Basic)1.33ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area54.18 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity40.78 m³·mol⁻¹ChemAxon
Polarizability16.35 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+133.20430932474
DeepCCS[M-H]-129.90230932474
DeepCCS[M-2H]-167.37830932474
DeepCCS[M+Na]+142.46230932474
AllCCS[M+H]+135.332859911
AllCCS[M+H-H2O]+131.632859911
AllCCS[M+NH4]+138.832859911
AllCCS[M+Na]+139.832859911
AllCCS[M-H]-135.832859911
AllCCS[M+Na-2H]-138.232859911
AllCCS[M+HCOO]-141.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
MethomylCS\C(C)=N\OC(O)=NC1809.3Standard polar33892256
MethomylCS\C(C)=N\OC(O)=NC1542.1Standard non polar33892256
MethomylCS\C(C)=N\OC(O)=NC1425.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Methomyl,1TMS,isomer #1CN=C(O/N=C(\C)SC)O[Si](C)(C)C1431.9Semi standard non polar33892256
Methomyl,1TBDMS,isomer #1CN=C(O/N=C(\C)SC)O[Si](C)(C)C(C)(C)C1582.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Methomyl GC-MS (Non-derivatized) - 70eV, Positivesplash10-052b-9200000000-08a2425520720fc4ddeb2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methomyl GC-MS (1 TMS) - 70eV, Positivesplash10-006t-9200000000-e336671b45724f2223f82017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methomyl GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-0a4i-9300000000-52e81fc7bc39a7bd7ad42014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Methomyl LC-ESI-ITFT , positive-QTOFsplash10-00y0-9700000000-fb58e6c723ee86fa05212017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Methomyl LC-ESI-ITFT , positive-QTOFsplash10-052r-9500000000-bc37fefdbd44b78215b62017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Methomyl LC-ESI-ITFT , positive-QTOFsplash10-052r-9500000000-c048d4fb7391b51e80922017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Methomyl LC-ESI-ITFT , positive-QTOFsplash10-052r-9500000000-b6e2ca797273130b45792017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Methomyl LC-ESI-ITFT , positive-QTOFsplash10-052r-9300000000-7208ae44a68a6aefb55a2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Methomyl LC-ESI-ITFT , positive-QTOFsplash10-052r-9200000000-a3d913d869d143089c322017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Methomyl LC-ESI-ITFT , positive-QTOFsplash10-05g0-9100000000-ef272eaa6dee903355212017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Methomyl LC-ESI-ITFT , positive-QTOFsplash10-052r-9600000000-f23a2fc883ac3c1eec872017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Methomyl LC-ESI-ITFT , positive-QTOFsplash10-052r-9500000000-b725712ec0d1c8f22d6d2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Methomyl LC-ESI-ITFT , positive-QTOFsplash10-052r-9500000000-6c16bc52b03ec9f352482017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Methomyl LC-ESI-ITFT , positive-QTOFsplash10-052r-9400000000-58a29283a18ff87fed942017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Methomyl LC-ESI-ITFT , positive-QTOFsplash10-052r-9200000000-db11172c09d336f4352b2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Methomyl LC-ESI-ITFT , positive-QTOFsplash10-05g0-9000000000-c800429b256376d754ae2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Methomyl LC-ESI-ITFT , positive-QTOFsplash10-00y0-9800000000-e1b10436e09d20202a332017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Methomyl 90V, Positive-QTOFsplash10-05g0-9100000000-ef272eaa6dee903355212021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Methomyl 75V, Positive-QTOFsplash10-052r-9200000000-a3d913d869d143089c322021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Methomyl 30V, Positive-QTOFsplash10-052r-9500000000-dbe88752e49f586980ef2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Methomyl 45V, Positive-QTOFsplash10-052r-9500000000-a30a2ae7d641e550cec12021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Methomyl 75V, Positive-QTOFsplash10-052r-9200000000-db11172c09d336f4352b2021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methomyl 10V, Positive-QTOFsplash10-03di-9800000000-28c1600c0ec8ebe5185f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methomyl 20V, Positive-QTOFsplash10-00di-9000000000-a24d6210888235a5f3dd2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methomyl 40V, Positive-QTOFsplash10-056r-9000000000-4aa2ee0cb39b1280c11e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methomyl 10V, Negative-QTOFsplash10-0ik9-4900000000-c24b0468dccb53bcd16b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methomyl 20V, Negative-QTOFsplash10-0a4r-9100000000-c487f2a68e3df2908ea32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methomyl 40V, Negative-QTOFsplash10-00gm-9000000000-3c743531b809e60da5c12016-08-03Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008477
KNApSAcK IDNot Available
Chemspider ID4510206
KEGG Compound IDC11196
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkMethomyl
METLIN IDNot Available
PubChem Compound5353758
PDB IDNot Available
ChEBI ID6835
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .