Hmdb loader

Showing metabocard for Ethyl methylphosphonofluoridate (HMDB0252055)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 09:43:54 UTC
Update Date2021-09-26 23:04:25 UTC
HMDB IDHMDB0252055
Secondary Accession NumbersNone
Metabolite Identification
Common NameEthyl methylphosphonofluoridate
DescriptionEthyl methylphosphonofluoridate, also known as ethylsarin, belongs to the class of organic compounds known as phosphonic acid esters. These are organic compounds containing phosphonic acid ester functional group, with the general structure ROP(=O)OH (R = organyl group). Based on a literature review a significant number of articles have been published on Ethyl methylphosphonofluoridate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Ethyl methylphosphonofluoridate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Ethyl methylphosphonofluoridate 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 HMDB0252055 (Ethyl methylphosphonofluoridate)


  Mrv1652309112111442D          

  7  6  0  0  0  0            999 V2000
    0.1105   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 F   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  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
M  END
Download

3D MOL for HMDB0252055 (Ethyl methylphosphonofluoridate)

HMDB0252055
     RDKit          3D
Ethyl methylphosphonofluoridate
 15 14  0  0  0  0  0  0  0  0999 V2000
    2.4504   -0.0592    0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0025    0.1335   -0.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2979   -0.9305    0.1556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2943   -0.6270    0.5075 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.0999    0.5340   -0.5980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0510   -1.9450    0.4109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4570   -0.1025    2.0767 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4033   -0.1994    1.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7569   -1.0470   -0.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1108    0.7519   -0.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0130    0.0546   -1.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6487    1.1215   -0.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7431    1.5582   -0.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8497    0.2730   -1.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1886    0.4840   -0.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  4  7  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  5 13  1  0
  5 14  1  0
  5 15  1  0
M  END
Download

3D SDF for HMDB0252055 (Ethyl methylphosphonofluoridate)


  Mrv1652309112111442D          

  7  6  0  0  0  0            999 V2000
    0.1105   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 F   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  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252055

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOP(C)(F)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H8FO2P/c1-3-6-7(2,4)5/h3H2,1-2H3

> <INCHI_KEY>
RIYPSXBGLXRZNJ-UHFFFAOYSA-N

> <FORMULA>
C3H8FO2P

> <MOLECULAR_WEIGHT>
126.067

> <EXACT_MASS>
126.024594659

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
10.342727003611063

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl fluoro(methyl)phosphinate

> <ALOGPS_LOGP>
0.12

> <JCHEM_LOGP>
0.35678380500000023

> <ALOGPS_LOGS>
-1.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-8.494336588297939

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
25.345600000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.65e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl fluoro(methyl)phosphinate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0252055 (Ethyl methylphosphonofluoridate)

HMDB0252055
     RDKit          3D
Ethyl methylphosphonofluoridate
 15 14  0  0  0  0  0  0  0  0999 V2000
    2.4504   -0.0592    0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0025    0.1335   -0.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2979   -0.9305    0.1556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2943   -0.6270    0.5075 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.0999    0.5340   -0.5980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0510   -1.9450    0.4109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4570   -0.1025    2.0767 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4033   -0.1994    1.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7569   -1.0470   -0.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1108    0.7519   -0.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0130    0.0546   -1.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6487    1.1215   -0.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7431    1.5582   -0.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8497    0.2730   -1.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1886    0.4840   -0.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  4  7  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  5 13  1  0
  5 14  1  0
  5 15  1  0
M  END
Download

PDB for HMDB0252055 (Ethyl methylphosphonofluoridate)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       0.206  -3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.206  -2.310   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.540  -1.540   0.000  0.00  0.00           O+0
HETATM    4  P   UNK     0       1.540   0.000   0.000  0.00  0.00           P+0
HETATM    5  O   UNK     0       1.540   1.540   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       3.080  -0.000   0.000  0.00  0.00           C+0
HETATM    7  F   UNK     0       0.000   0.000   0.000  0.00  0.00           F+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6    7                                             
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    4                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
Download

3D PDB for HMDB0252055 (Ethyl methylphosphonofluoridate)

COMPND    HMDB0252055
HETATM    1  C1  UNL     1       2.450  -0.059   0.056  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.003   0.134  -0.377  1.00  0.00           C  
HETATM    3  O1  UNL     1       0.298  -0.930   0.156  1.00  0.00           O  
HETATM    4  P1  UNL     1      -1.294  -0.627   0.507  1.00  0.00           P  
HETATM    5  C3  UNL     1      -2.100   0.534  -0.598  1.00  0.00           C  
HETATM    6  O2  UNL     1      -2.051  -1.945   0.411  1.00  0.00           O  
HETATM    7  F1  UNL     1      -1.457  -0.102   2.077  1.00  0.00           F  
HETATM    8  H1  UNL     1       2.403  -0.199   1.160  1.00  0.00           H  
HETATM    9  H2  UNL     1       2.757  -1.047  -0.371  1.00  0.00           H  
HETATM   10  H3  UNL     1       3.111   0.752  -0.264  1.00  0.00           H  
HETATM   11  H4  UNL     1       1.013   0.055  -1.492  1.00  0.00           H  
HETATM   12  H5  UNL     1       0.649   1.122  -0.063  1.00  0.00           H  
HETATM   13  H6  UNL     1      -1.743   1.558  -0.385  1.00  0.00           H  
HETATM   14  H7  UNL     1      -1.850   0.273  -1.646  1.00  0.00           H  
HETATM   15  H8  UNL     1      -3.189   0.484  -0.415  1.00  0.00           H  
CONECT    1    2    8    9   10
CONECT    2    3   11   12
CONECT    3    4
CONECT    4    5    6    6    7
CONECT    5   13   14   15
END
Download

SMILES for HMDB0252055 (Ethyl methylphosphonofluoridate)

CCOP(C)(F)=O
Download

INCHI for HMDB0252055 (Ethyl methylphosphonofluoridate)

InChI=1S/C3H8FO2P/c1-3-6-7(2,4)5/h3H2,1-2H3
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Ethyl methylphosphonofluoridic acidGenerator
EthylsarinHMDB
Ethylsarin, (+-)-isomerHMDB
Chemical FormulaC3H8FO2P
Average Molecular Weight126.067
Monoisotopic Molecular Weight126.024594659
IUPAC Nameethyl fluoro(methyl)phosphinate
Traditional Nameethyl fluoro(methyl)phosphinate
CAS Registry NumberNot Available
SMILES
CCOP(C)(F)=O
InChI Identifier
InChI=1S/C3H8FO2P/c1-3-6-7(2,4)5/h3H2,1-2H3
InChI KeyRIYPSXBGLXRZNJ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phosphonic acid esters. These are organic compounds containing phosphonic acid ester functional group, with the general structure ROP(=O)OH (R = organyl group).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic phosphonic acids and derivatives
Sub ClassPhosphonic acid esters
Direct ParentPhosphonic acid esters
Alternative Parents
Substituents
  • Phosphonic acid ester
  • Alkylphosphonofluoridic acid or ester derivatives
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organophosphorus compound
  • Organooxygen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
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
logP0.12ALOGPS
logP0.36ChemAxon
logS-1.1ALOGPS
pKa (Strongest Basic)-8.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity25.35 m³·mol⁻¹ChemAxon
Polarizability10.34 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+126.11930932474
DeepCCS[M-H]-123.87930932474
DeepCCS[M-2H]-159.89930932474
DeepCCS[M+Na]+134.30730932474
AllCCS[M+H]+130.232859911
AllCCS[M+H-H2O]+126.032859911
AllCCS[M+NH4]+134.132859911
AllCCS[M+Na]+135.232859911
AllCCS[M-H]-130.132859911
AllCCS[M+Na-2H]-134.132859911
AllCCS[M+HCOO]-138.632859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202211.6813 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.54 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1524.9 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid444.7 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid161.0 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid303.9 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid160.1 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid445.2 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid513.5 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)217.9 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid945.9 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid338.3 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1119.6 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid336.3 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid332.8 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate501.0 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA430.0 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water98.6 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Ethyl methylphosphonofluoridateCCOP(C)(F)=O1263.6Standard polar33892256
Ethyl methylphosphonofluoridateCCOP(C)(F)=O731.0Standard non polar33892256
Ethyl methylphosphonofluoridateCCOP(C)(F)=O768.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Ethyl methylphosphonofluoridate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-9100000000-3f1089eca06a7ce953ce2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ethyl methylphosphonofluoridate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl methylphosphonofluoridate 10V, Positive-QTOFsplash10-0002-9300000000-2cfcbfa523ff44b0050c2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl methylphosphonofluoridate 20V, Positive-QTOFsplash10-0002-9200000000-67bedb8f71aaf31f1f582021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl methylphosphonofluoridate 40V, Positive-QTOFsplash10-01q9-9000000000-6247d11f99a5f4531e9a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl methylphosphonofluoridate 10V, Negative-QTOFsplash10-056r-5900000000-c79a1942b6cb38997ec02021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl methylphosphonofluoridate 20V, Negative-QTOFsplash10-004i-9000000000-128ae1dacd340b946d162021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl methylphosphonofluoridate 40V, Negative-QTOFsplash10-004i-9000000000-50a9a15461c0331bf2812021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 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, 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 NMR1H NMR Spectrum (1D, 400 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 NMR13C NMR Spectrum (1D, 500 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, 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 NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H 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 ID141072
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound160541
PDB IDNot Available
ChEBI IDNot Available
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 ]