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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:45:34 UTC

Update Date

2022-03-07 02:53:07 UTC

HMDB ID

HMDB0031805

Secondary Accession Numbers

HMDB31805

Metabolite Identification

Common Name

(E)-Monocrotophos

Description

(E)-Monocrotophos, also known as azodrin or nuvacron, belongs to the class of organic compounds known as dialkyl phosphates. These are organic compounds containing a phosphate group that is linked to exactly two alkyl chain (E)-Monocrotophos has been detected, but not quantified in, bitter gourds (Momordica charantia). This could make (e)-monocrotophos a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on (E)-Monocrotophos.

Structure

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

  Mrv1652305261923502D          

 14 13  0  0  0  0            999 V2000
    2.3221    0.8996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6252    1.3644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0451   -0.2611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4515   -0.8996    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6383   -0.8996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4515   -1.7707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3221   -1.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4515   -0.0869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2063   -0.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8704    1.7707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8704    0.8996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4641    0.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3487    0.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8125    0.8996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031805

> <DATABASE_NAME>
hmdb

> <SMILES>
CNC(=O)\C=C(/C)OP(=O)(OC)OC

> <INCHI_IDENTIFIER>
InChI=1S/C7H14NO5P/c1-6(5-7(9)8-2)13-14(10,11-3)12-4/h5H,1-4H3,(H,8,9)/b6-5+

> <INCHI_KEY>
KRTSDMXIXPKRQR-AATRIKPKSA-N

> <FORMULA>
C7H14NO5P

> <MOLECULAR_WEIGHT>
223.1635

> <EXACT_MASS>
223.060959075

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
20.257704819164605

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-3-[(dimethoxyphosphoryl)oxy]-N-methylbut-2-enamide

> <ALOGPS_LOGP>
-0.26

> <JCHEM_LOGP>
-0.46633605000000006

> <ALOGPS_LOGS>
-1.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.726248169296571

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7483888146223093

> <JCHEM_POLAR_SURFACE_AREA>
73.86000000000001

> <JCHEM_REFRACTIVITY>
51.64460000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.70e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
monocrotophos

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-19         0                                  
HETATM    1  C   UNK     0       4.335   1.679   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       3.034   2.547   0.000  0.00  0.00           N+0
HETATM    3  O   UNK     0      -1.951  -0.487   0.000  0.00  0.00           O+0
HETATM    4  P   UNK     0      -2.709  -1.679   0.000  0.00  0.00           P+0
HETATM    5  O   UNK     0      -1.191  -1.679   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      -2.709  -3.305   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -4.335  -3.305   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.709  -0.162   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -4.118  -0.921   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.625   3.305   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.625   1.679   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.866   0.379   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.651   0.379   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.517   1.679   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1   11                                                       
CONECT    3    4   13                                                       
CONECT    4    3    5    6    8                                             
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6                                                            
CONECT    8    4    9                                                       
CONECT    9    8                                                            
CONECT   10   11                                                            
CONECT   11    2   10   12                                                  
CONECT   12   11   13                                                       
CONECT   13    3   12   14                                                  
CONECT   14   13                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

COMPND    HMDB0031805
HETATM    1  C1  UNL     1       4.587  -0.389   1.577  1.00  0.00           C  
HETATM    2  N1  UNL     1       3.208   0.014   1.644  1.00  0.00           N  
HETATM    3  C2  UNL     1       2.475   0.134   0.446  1.00  0.00           C  
HETATM    4  O1  UNL     1       3.058  -0.117  -0.643  1.00  0.00           O  
HETATM    5  C3  UNL     1       1.065   0.543   0.476  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.329   0.673  -0.611  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.944   0.395  -1.935  1.00  0.00           C  
HETATM    8  O2  UNL     1      -1.004   1.067  -0.487  1.00  0.00           O  
HETATM    9  P1  UNL     1      -2.277  -0.000  -0.193  1.00  0.00           P  
HETATM   10  O3  UNL     1      -3.082   0.543   0.990  1.00  0.00           O  
HETATM   11  O4  UNL     1      -1.768  -1.573   0.089  1.00  0.00           O  
HETATM   12  C6  UNL     1      -2.549  -2.077   1.148  1.00  0.00           C  
HETATM   13  O5  UNL     1      -3.332   0.082  -1.535  1.00  0.00           O  
HETATM   14  C7  UNL     1      -3.633   1.442  -1.695  1.00  0.00           C  
HETATM   15  H1  UNL     1       5.151   0.453   1.085  1.00  0.00           H  
HETATM   16  H2  UNL     1       4.640  -1.231   0.858  1.00  0.00           H  
HETATM   17  H3  UNL     1       5.021  -0.636   2.560  1.00  0.00           H  
HETATM   18  H4  UNL     1       2.769   0.210   2.560  1.00  0.00           H  
HETATM   19  H5  UNL     1       0.596   0.751   1.426  1.00  0.00           H  
HETATM   20  H6  UNL     1       0.135   0.512  -2.714  1.00  0.00           H  
HETATM   21  H7  UNL     1       1.761   1.118  -2.141  1.00  0.00           H  
HETATM   22  H8  UNL     1       1.269  -0.667  -2.038  1.00  0.00           H  
HETATM   23  H9  UNL     1      -3.094  -1.273   1.677  1.00  0.00           H  
HETATM   24  H10 UNL     1      -3.303  -2.753   0.653  1.00  0.00           H  
HETATM   25  H11 UNL     1      -1.947  -2.616   1.882  1.00  0.00           H  
HETATM   26  H12 UNL     1      -4.369   1.699  -0.900  1.00  0.00           H  
HETATM   27  H13 UNL     1      -2.688   1.998  -1.473  1.00  0.00           H  
HETATM   28  H14 UNL     1      -3.961   1.697  -2.705  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3   18
CONECT    3    4    4    5
CONECT    5    6    6   19
CONECT    6    7    8
CONECT    7   20   21   22
CONECT    8    9
CONECT    9   10   10   11   13
CONECT   11   12
CONECT   12   23   24   25
CONECT   13   14
CONECT   14   26   27   28
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Azodrin	ChEBI
Dimethyl (e)-1-methyl-2-(methylcarbamoyl)vinyl phosphate	ChEBI
Dimethyl (e)-3-hydroxy-N-methylcrotonamide	ChEBI
Phosphoric acid, dimethyl (e)-1-methyl-3-(methylamino)-3-oxo-1-propenyl ester	ChEBI
Dimethyl (e)-1-methyl-2-(methylcarbamoyl)vinyl phosphoric acid	Generator
Phosphate, dimethyl (e)-1-methyl-3-(methylamino)-3-oxo-1-propenyl ester	Generator
3-(Dimethoxyphosphinyloxy)N-methyl-cis-crotonamide	HMDB
3-Dimethoxyphosphinoyloxy-N-methylisocrotonamide	HMDB
3-Hydroxy-N-methyl-cis-crotonamide dimethyl phosphate	HMDB
3-Hydroxy-N-methyl-cis-crotonamide dimethyl phosphate ester	HMDB
3-Hydroxy-N-methyl-dimethylphosphate(e)-crotonamide	HMDB
3-Hydroxy-N-methyl-dimethylphosphatecis-crotonamide	HMDB
Aimocron	HMDB
Apadrin	HMDB
Azadrin	HMDB
Azodrin 202R	HMDB
Azodrin insecticide	HMDB
Azodrin-71	HMDB
Biloborn	HMDB
Bilobran	HMDB
cis-1-Methyl-2-methyl carbamoyl vinyl phosphate	HMDB
Corophos	HMDB
Crisodin	HMDB
Crisodrin	HMDB
Croton 36	HMDB
Crotos	HMDB
Des-N-methyl dicrotophos	HMDB
Dimethyl 1-methyl-2-(methylcarbamoyl)vinyl phosphate, cis	HMDB
Dimethyl phosphate OF 3-hydroxy-N-methyl-cis-crotonamide	HMDB
e-Monocrotophos	HMDB
Glore phos 36	HMDB
Hazodrin	HMDB
Monocil	HMDB
Monocil 40	HMDB
Monocron	HMDB
Monocrotophos 40 ec	HMDB
Monodrin	HMDB
Monokrotofosz	HMDB
Monostar	HMDB
N-Desmethyl bidrin	HMDB
Nuvacron	HMDB
Nuvacron 20	HMDB
Nuvacron-20	HMDB
O,O-Dimethyl cis-1-methyl-2-methylcarbamoylvinylphosphate	HMDB
O,O-Dimethyl-O-(2-N-methylcarbamoyl-1-methyl-vinyl)-fosfaat	HMDB
O,O-Dimetil-O-(2-N-metilcarbamoil-1-metil-vinil)-fosfato	HMDB
Pandar	HMDB
Parryfos	HMDB
Pillardrin	HMDB
Plantdrin	HMDB
Rapid X	HMDB
Shell SD 9129	HMDB
Susvin	HMDB
Ulvair	HMDB
(e)-Monocrotophos	ChEBI

Chemical Formula

C₇H₁₄NO₅P

Average Molecular Weight

223.1635

Monoisotopic Molecular Weight

223.060959075

IUPAC Name

(2E)-3-[(dimethoxyphosphoryl)oxy]-N-methylbut-2-enamide

Traditional Name

monocrotophos

CAS Registry Number

6923-22-4

SMILES

CNC(=O)\C=C(/C)OP(=O)(OC)OC

InChI Identifier

InChI=1S/C7H14NO5P/c1-6(5-7(9)8-2)13-14(10,11-3)12-4/h5H,1-4H3,(H,8,9)/b6-5+

InChI Key

KRTSDMXIXPKRQR-AATRIKPKSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dialkyl phosphates. These are organic compounds containing a phosphate group that is linked to exactly two alkyl chain.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic phosphoric acids and derivatives

Sub Class

Phosphate esters

Direct Parent

Dialkyl phosphates

Alternative Parents

Substituents

Dialkyl phosphate
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

monocarboxylic acid amide (CHEBI:38728 )
dialkyl phosphate (CHEBI:38728 )
organophosphate insecticide (CHEBI:38728 )
alkenyl phosphate (CHEBI:38728 )
Organophosphorus insecticides (C18663 )

Ontology

Physiological effect

Health effect

Circulatory system disorder

Vascular disorder

Hypertension (HMDB: HMDB0031805)
Hypotension (HMDB: HMDB0031805)

Blood and lymphatic system disorder

Hypoglycemia (HMDB: HMDB0031805)

Observation

Nervous system disorder

Central nervous system disorder

Psychiatric disorder

Mood disorder

Major depressive disorder (HMDB: HMDB0031805)

Neurotic, stress-related, or somatoform disorder

Anxiety (HMDB: HMDB0031805)

Coma (HMDB: HMDB0031805)

Disposition

Biological location

Cellular substructure

Cytoplasm (HMDB: HMDB0031805)
Extracellular (HMDB: HMDB0031805)

Source

Endogenous

Endogenous (HMDB: HMDB0031805)

Exogenous

Food

Food (HMDB: HMDB0031805)

Gourd

Bitter gourd (FooDB: FOOD00115)

Synthetic

Synthetic (HMDB: HMDB0031805)

Process

Not Available

Role

Environmental role

Air pollutant (HMDB: HMDB0031805)

Industrial application

Agriculture

Pesticide

Acaricide (HMDB: HMDB0031805)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	54 - 55 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	1000 mg/mL at 20 °C	Not Available
LogP	-0.20	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	8.7 g/L	ALOGPS
logP	-0.26	ALOGPS
logP	-0.47	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	15.73	ChemAxon
pKa (Strongest Basic)	-0.75	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	73.86 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	51.64 m³·mol⁻¹	ChemAxon
Polarizability	20.26 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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]+	141.077	30932474
DeepCCS	[M-H]-	138.681	30932474
DeepCCS	[M-2H]-	173.724	30932474
DeepCCS	[M+Na]+	148.281	30932474
AllCCS	[M+H]+	150.3	32859911
AllCCS	[M+H-H2O]+	146.8	32859911
AllCCS	[M+NH4]+	153.6	32859911
AllCCS	[M+Na]+	154.5	32859911
AllCCS	[M-H]-	146.9	32859911
AllCCS	[M+Na-2H]-	148.3	32859911
AllCCS	[M+HCOO]-	150.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(E)-Monocrotophos	CNC(=O)\C=C(/C)OP(=O)(OC)OC	2566.2	Standard polar	33892256
(E)-Monocrotophos	CNC(=O)\C=C(/C)OP(=O)(OC)OC	1663.0	Standard non polar	33892256
(E)-Monocrotophos	CNC(=O)\C=C(/C)OP(=O)(OC)OC	1678.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(E)-Monocrotophos,1TMS,isomer #1	COP(=O)(OC)O/C(C)=C/C(=O)N(C)[Si](C)(C)C	1682.9	Semi standard non polar	33892256
(E)-Monocrotophos,1TMS,isomer #1	COP(=O)(OC)O/C(C)=C/C(=O)N(C)[Si](C)(C)C	1765.2	Standard non polar	33892256
(E)-Monocrotophos,1TBDMS,isomer #1	COP(=O)(OC)O/C(C)=C/C(=O)N(C)[Si](C)(C)C(C)(C)C	1881.5	Semi standard non polar	33892256
(E)-Monocrotophos,1TBDMS,isomer #1	COP(=O)(OC)O/C(C)=C/C(=O)N(C)[Si](C)(C)C(C)(C)C	1977.5	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - (E)-Monocrotophos EI-B (Non-derivatized)	splash10-004i-4900000000-e97ee38f28a0c37d737a	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - (E)-Monocrotophos EI-B (Non-derivatized)	splash10-004i-4900000000-e97ee38f28a0c37d737a	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (E)-Monocrotophos GC-MS (Non-derivatized) - 70eV, Positive	splash10-0adi-1910000000-d0a2fd9e1d3db52548cf	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (E)-Monocrotophos GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (E)-Monocrotophos GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-004i-8900000000-0426bb5e86a7ce455ca3	2014-09-20	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - (E)-Monocrotophos LC-ESI-QTOF , positive-QTOF	splash10-002f-0900000000-bc93c9f49b96b126240c	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (E)-Monocrotophos LC-ESI-QTOF , positive-QTOF	splash10-004i-0900000000-5bef9f97534886d7bbc1	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (E)-Monocrotophos LC-ESI-QTOF , positive-QTOF	splash10-004i-0900000000-62b02093267f5b04a4c6	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (E)-Monocrotophos LC-ESI-QTOF , positive-QTOF	splash10-004i-0900000000-c0b68f0a70caf30dde61	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (E)-Monocrotophos LC-ESI-QTOF , positive-QTOF	splash10-004i-0900000000-45b4da314919775f4d8b	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (E)-Monocrotophos 10V, Positive-QTOF	splash10-002f-0900000000-117fc8ca973d0f3a2269	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (E)-Monocrotophos 40V, Positive-QTOF	splash10-004i-0900000000-31c044afec62150ed234	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (E)-Monocrotophos 30V, Positive-QTOF	splash10-004i-0900000000-6f006f7dd8fb4313bb4d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (E)-Monocrotophos 50V, Positive-QTOF	splash10-004i-0900000000-9ab358a8bea057c26f2a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (E)-Monocrotophos 50V, Positive-QTOF	splash10-004i-0900000000-45b4da314919775f4d8b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (E)-Monocrotophos 10V, Positive-QTOF	splash10-0006-0900000000-b733d425aecee271615f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (E)-Monocrotophos 20V, Positive-QTOF	splash10-004i-0900000000-6d8b96a01aee3a46f311	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (E)-Monocrotophos 40V, Positive-QTOF	splash10-004i-0900000000-c0b68f0a70caf30dde61	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (E)-Monocrotophos 30V, Positive-QTOF	splash10-004i-0900000000-372d6bf8c22bd7aeb50a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (E)-Monocrotophos 10V, Positive-QTOF	splash10-002f-0900000000-fef4343d64994e5383dc	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (E)-Monocrotophos 20V, Positive-QTOF	splash10-004i-0900000000-3da25e2416a223eb8529	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-Monocrotophos 10V, Positive-QTOF	splash10-0fft-7930000000-7407d8205c3ca4de8df8	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-Monocrotophos 20V, Positive-QTOF	splash10-054k-9510000000-55fdc29c7e5ebc6c1393	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-Monocrotophos 40V, Positive-QTOF	splash10-00or-9500000000-fab7d8fe424250861d0b	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-Monocrotophos 10V, Negative-QTOF	splash10-00dl-1960000000-1dc3d4bd92c27f7b5848	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-Monocrotophos 20V, Negative-QTOF	splash10-002f-2910000000-9db8c31b2df0f599540d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-Monocrotophos 40V, Negative-QTOF	splash10-000x-9200000000-1386bb26d28d0f9dfa6e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-Monocrotophos 10V, Positive-QTOF	splash10-00ba-7950000000-683d6727b83458b9961f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-Monocrotophos 20V, Positive-QTOF	splash10-0006-9300000000-21f6ab78dfd677e72a53	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-Monocrotophos 40V, Positive-QTOF	splash10-0a4i-4900000000-61a6cd864c33f5fb06b8	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB006215

KNApSAcK ID

Not Available

Chemspider ID

4522053

KEGG Compound ID

C18663

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Monocrotophos

METLIN ID

Not Available

PubChem Compound

5371562

PDB ID

Not Available

ChEBI ID

38728

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for (E)-Monocrotophos (HMDB0031805)

MOL for HMDB0031805 ((E)-Monocrotophos)

3D MOL for HMDB0031805 ((E)-Monocrotophos)

3D SDF for HMDB0031805 ((E)-Monocrotophos)

3D-SDF for HMDB0031805 ((E)-Monocrotophos)

PDB for HMDB0031805 ((E)-Monocrotophos)

3D PDB for HMDB0031805 ((E)-Monocrotophos)

SMILES for HMDB0031805 ((E)-Monocrotophos)

INCHI for HMDB0031805 ((E)-Monocrotophos)

Structure for HMDB0031805 ((E)-Monocrotophos)

3D Structure for HMDB0031805 ((E)-Monocrotophos)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra