Hmdb loader

Showing metabocard for Acephate (HMDB0247901)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 01:03:16 UTC
Update Date2021-09-26 22:57:50 UTC
HMDB IDHMDB0247901
Secondary Accession NumbersNone
Metabolite Identification
Common NameAcephate
DescriptionAcephate, also known as acetamidophos or acephic acid, belongs to the class of organic compounds known as organothiophosphorus compounds. These are organic derivatives of thiophosphonic acid, thiophosphoric acid, dithiophosphoric acid, or phosphorotrithioic acid, or derivatives thereof. Thiophosphonic acid, dithiophosphoric acid, thiophosphoric acid, and phosphorotrithioic acid are thiophosphorus compounds with the formula OP(O)(=S), OP(S)(=S)O, OP(O)(=S)O, and OP(=S)(S)S, respectively. Based on a literature review a significant number of articles have been published on Acephate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Acephate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Acephate 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
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0247901 (Acephate)


  Mrv1652307282022212D          

 10  9  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -1.9520    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
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -1.1270    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  8  2  1  0  0  0  0
  5  9  1  4  0  0  0
  9  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  3  1  0  0  0  0
 10  9  1  0  0  0  0
M  END
Download

3D MOL for HMDB0247901 (Acephate)

HMDB0247901
     RDKit          3D
Acephate
 20 19  0  0  0  0  0  0  0  0999 V2000
   -2.6203   -1.9560    0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4532   -1.6017   -0.6660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7949   -0.2473    0.1126 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.5872    0.0948    1.3747 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8111   -0.6733    0.6304 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8378   -0.4792   -0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1603   -0.8994    0.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7796    0.0765   -1.3772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7558    1.4092   -1.1945 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0315    2.9078   -0.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5117   -1.7266    1.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4292   -1.3113   -0.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8352   -3.0232   -0.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1383   -0.7398    1.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2488   -1.9841    0.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9701   -0.3385   -0.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3510    0.8640   -1.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3552    2.6524    0.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8429    3.5015   -0.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0798    3.4744   -0.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  3
  6  7  1  0
  6  8  1  0
  3  9  1  0
  9 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  7 14  1  0
  7 15  1  0
  7 16  1  0
  8 17  1  0
 10 18  1  0
 10 19  1  0
 10 20  1  0
M  END
Download

3D SDF for HMDB0247901 (Acephate)


  Mrv1652307282022212D          

 10  9  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -1.9520    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
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -1.1270    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  8  2  1  0  0  0  0
  5  9  1  4  0  0  0
  9  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  3  1  0  0  0  0
 10  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247901

> <DATABASE_NAME>
hmdb

> <SMILES>
COP(=O)(SC)N=C(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C4H10NO3PS/c1-4(6)5-9(7,8-2)10-3/h1-3H3,(H,5,6,7)

> <INCHI_KEY>
YASYVMFAVPKPKE-UHFFFAOYSA-N

> <FORMULA>
C4H10NO3PS

> <MOLECULAR_WEIGHT>
183.166

> <EXACT_MASS>
183.011900393

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
16.24894734112551

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[methoxy(methylsulfanyl)phosphoryl]ethanimidic acid

> <ALOGPS_LOGP>
-0.46

> <JCHEM_LOGP>
0.03781910266666674

> <ALOGPS_LOGS>
-0.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.606747363823482

> <JCHEM_PKA_STRONGEST_BASIC>
0.5654276351108137

> <JCHEM_POLAR_SURFACE_AREA>
58.89

> <JCHEM_REFRACTIVITY>
41.5662

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.52e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
orthene

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0247901 (Acephate)

HMDB0247901
     RDKit          3D
Acephate
 20 19  0  0  0  0  0  0  0  0999 V2000
   -2.6203   -1.9560    0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4532   -1.6017   -0.6660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7949   -0.2473    0.1126 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.5872    0.0948    1.3747 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8111   -0.6733    0.6304 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8378   -0.4792   -0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1603   -0.8994    0.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7796    0.0765   -1.3772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7558    1.4092   -1.1945 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0315    2.9078   -0.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5117   -1.7266    1.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4292   -1.3113   -0.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8352   -3.0232   -0.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1383   -0.7398    1.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2488   -1.9841    0.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9701   -0.3385   -0.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3510    0.8640   -1.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3552    2.6524    0.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8429    3.5015   -0.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0798    3.4744   -0.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  3
  6  7  1  0
  6  8  1  0
  3  9  1  0
  9 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  7 14  1  0
  7 15  1  0
  7 16  1  0
  8 17  1  0
 10 18  1  0
 10 19  1  0
 10 20  1  0
M  END
Download

PDB for HMDB0247901 (Acephate)

HEADER    PROTEIN                                 28-JUL-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-JUL-20         0                                  
HETATM    1  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.770  -4.001   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.564  -3.644   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    6  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -2.104  -0.564   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -1.540  -2.667   0.000  0.00  0.00           O+0
HETATM    9  P   UNK     0      -0.770  -1.334   0.000  0.00  0.00           P+0
HETATM   10  S   UNK     0       0.564  -2.104   0.000  0.00  0.00           S+0
CONECT    1    4                                                            
CONECT    2    8                                                            
CONECT    3   10                                                            
CONECT    4    1    5    6                                                  
CONECT    5    4    9                                                       
CONECT    6    4                                                            
CONECT    7    9                                                            
CONECT    8    2    9                                                       
CONECT    9    5    7    8   10                                             
CONECT   10    3    9                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
Download

3D PDB for HMDB0247901 (Acephate)

COMPND    HMDB0247901
HETATM    1  C1  UNL     1      -2.620  -1.956   0.026  1.00  0.00           C  
HETATM    2  O1  UNL     1      -1.453  -1.602  -0.666  1.00  0.00           O  
HETATM    3  P1  UNL     1      -0.795  -0.247   0.113  1.00  0.00           P  
HETATM    4  O2  UNL     1      -1.587   0.095   1.375  1.00  0.00           O  
HETATM    5  N1  UNL     1       0.811  -0.673   0.630  1.00  0.00           N  
HETATM    6  C2  UNL     1       1.838  -0.479  -0.113  1.00  0.00           C  
HETATM    7  C3  UNL     1       3.160  -0.899   0.473  1.00  0.00           C  
HETATM    8  O3  UNL     1       1.780   0.076  -1.377  1.00  0.00           O  
HETATM    9  S1  UNL     1      -0.756   1.409  -1.194  1.00  0.00           S  
HETATM   10  C4  UNL     1      -1.031   2.908  -0.201  1.00  0.00           C  
HETATM   11  H1  UNL     1      -2.512  -1.727   1.122  1.00  0.00           H  
HETATM   12  H2  UNL     1      -3.429  -1.311  -0.388  1.00  0.00           H  
HETATM   13  H3  UNL     1      -2.835  -3.023  -0.092  1.00  0.00           H  
HETATM   14  H4  UNL     1       3.138  -0.740   1.584  1.00  0.00           H  
HETATM   15  H5  UNL     1       3.249  -1.984   0.261  1.00  0.00           H  
HETATM   16  H6  UNL     1       3.970  -0.339  -0.016  1.00  0.00           H  
HETATM   17  H7  UNL     1       2.351   0.864  -1.669  1.00  0.00           H  
HETATM   18  H8  UNL     1      -1.355   2.652   0.843  1.00  0.00           H  
HETATM   19  H9  UNL     1      -1.843   3.502  -0.635  1.00  0.00           H  
HETATM   20  H10 UNL     1      -0.080   3.474  -0.075  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3
CONECT    3    4    4    5    9
CONECT    5    6    6
CONECT    6    7    8
CONECT    7   14   15   16
CONECT    8   17
CONECT    9   10
CONECT   10   18   19   20
END
Download

SMILES for HMDB0247901 (Acephate)

COP(=O)(SC)N=C(C)O
Download

INCHI for HMDB0247901 (Acephate)

InChI=1S/C4H10NO3PS/c1-4(6)5-9(7,8-2)10-3/h1-3H3,(H,5,6,7)
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
AcetamidophosChEBI
Acetylphosphoramidothioic acid O,S-dimethyl esterChEBI
N-(Methoxy(methylthio)phosphinoyl)acetamideChEBI
O,S-Dimethyl acetylamidothiophosphateChEBI
O,S-DimethylacetylphosphoroamidothioateChEBI
Acetylphosphoramidothioate O,S-dimethyl esterGenerator
O,S-Dimethyl acetylamidothiophosphoric acidGenerator
O,S-Dimethylacetylphosphoroamidothioic acidGenerator
Acephic acidGenerator
OrtheneHMDB
O,S-Dimethyl N-acetyl phosphoramidothioateHMDB
Chemical FormulaC4H10NO3PS
Average Molecular Weight183.166
Monoisotopic Molecular Weight183.011900393
IUPAC NameN-[methoxy(methylsulfanyl)phosphoryl]ethanimidic acid
Traditional Nameorthene
CAS Registry NumberNot Available
SMILES
COP(=O)(SC)N=C(C)O
InChI Identifier
InChI=1S/C4H10NO3PS/c1-4(6)5-9(7,8-2)10-3/h1-3H3,(H,5,6,7)
InChI KeyYASYVMFAVPKPKE-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as organothiophosphorus compounds. These are organic derivatives of thiophosphonic acid, thiophosphoric acid, dithiophosphoric acid, or phosphorotrithioic acid, or derivatives thereof. Thiophosphonic acid, dithiophosphoric acid, thiophosphoric acid, and phosphorotrithioic acid are thiophosphorus compounds with the formula OP(O)(=S), OP(S)(=S)O, OP(O)(=S)O, and OP(=S)(S)S, respectively.
KingdomOrganic compounds
Super ClassOrganophosphorus compounds
ClassOrganothiophosphorus compounds
Sub ClassNot Available
Direct ParentOrganothiophosphorus compounds
Alternative Parents
Substituents
  • Sulfenyl compound
  • Organothiophosphorus compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
Role
Industrial applicationBiological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-0.46ALOGPS
logP0.038ChemAxon
logS-0.72ALOGPS
pKa (Strongest Acidic)7.61ChemAxon
pKa (Strongest Basic)0.57ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area58.89 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity41.57 m³·mol⁻¹ChemAxon
Polarizability16.25 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]+132.60630932474
DeepCCS[M-H]-129.84430932474
DeepCCS[M-2H]-166.39330932474
DeepCCS[M+Na]+141.67330932474
AllCCS[M+H]+138.532859911
AllCCS[M+H-H2O]+134.832859911
AllCCS[M+NH4]+141.832859911
AllCCS[M+Na]+142.832859911
AllCCS[M-H]-137.032859911
AllCCS[M+Na-2H]-139.532859911
AllCCS[M+HCOO]-142.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
AcephateCOP(=O)(SC)N=C(C)O2495.4Standard polar33892256
AcephateCOP(=O)(SC)N=C(C)O1424.9Standard non polar33892256
AcephateCOP(=O)(SC)N=C(C)O1432.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Acephate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2020-08-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Acephate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Acephate GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Acephate GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-000g-9400000000-d893efedc95eeaf8effb2014-10-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Acephate LC-ESI-QTOF 10V, positive-QTOFsplash10-0006-0900000000-31a41e18b6879b3677e32020-08-04HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Acephate LC-ESI-QTOF 20V, positive-QTOFsplash10-0006-0900000000-6872feb4d8bb8fba6ae22020-08-04HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Acephate LC-ESI-QTOF 30V, positive-QTOFsplash10-006x-0900000000-9383d699f5d76d8695d72020-08-04HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Acephate LC-ESI-QTOF 40V, positive-QTOFsplash10-00dl-0900000000-eb6e1d653dc0e1c0c7a62020-08-04HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Acephate LC-ESI-QTOF 50V, positive-QTOFsplash10-00dl-0900000000-373ac93df09e3d99a7472020-08-04HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Acephate NA , positive-QTOFsplash10-0006-0900000000-a0e0c32a7141fe16454c2020-08-04HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Acephate NA , positive-QTOFsplash10-01ox-0900000000-7342f038060b24e1b3db2020-08-04HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Acephate LC-ESI-QTOF 10V, negative-QTOFsplash10-001l-0900000000-1eae652f6550bcc1c3f92020-08-04HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Acephate NA , negative-QTOFsplash10-002f-2900000000-465a27f63f9ec638ae8a2020-08-04HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Acephate 75V, Negative-QTOFsplash10-056r-9000000000-5d481d53939db5ab38d02021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Acephate 60V, Positive-QTOFsplash10-056r-9100000000-7516b07de3c668545f6e2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Acephate 90V, Negative-QTOFsplash10-004i-9000000000-a3d4c621409fbe04fe4f2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Acephate 60V, Negative-QTOFsplash10-056r-9100000000-11570f52ad761e8bb3dc2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Acephate 45V, Negative-QTOFsplash10-0a6u-9400000000-f7d9a542694720e5d5a82021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Acephate 40V, Positive-QTOFsplash10-00dl-0900000000-7ada730c27884b185eac2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Acephate 75V, Positive-QTOFsplash10-01t9-9000000000-12bcc503c0ca532e898f2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Acephate 15V, Negative-QTOFsplash10-0006-3900000000-43fa8373838fd1cadd9e2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Acephate 50V, Positive-QTOFsplash10-00dl-0900000000-373ac93df09e3d99a7472021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Acephate 10V, Positive-QTOFsplash10-0006-0900000000-f5c73e90c92244ac1e982021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acephate 10V, Positive-QTOFsplash10-0002-8900000000-8fb8f18f81b00a48a9c02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acephate 20V, Positive-QTOFsplash10-0002-9500000000-68f3aca4d8b0edadea8b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acephate 40V, Positive-QTOFsplash10-0002-9400000000-2a66e01029c1323c88ed2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acephate 10V, Negative-QTOFsplash10-001j-1900000000-c74cd1ef6c4627e11bb92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acephate 20V, Negative-QTOFsplash10-0002-9300000000-5607a2c51154cefeb2c52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acephate 40V, Negative-QTOFsplash10-0002-9200000000-fc4140606bfa154b08fe2016-08-03Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID1905
KEGG Compound IDC14426
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkAcephate
METLIN IDNot Available
PubChem Compound1982
PDB IDNot Available
ChEBI ID34520
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. 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 ]