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Showing metabocard for Dimethylthiophosphate (HMDB0061735)

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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2014-09-22 19:35:44 UTC
Update Date2023-02-21 17:30:27 UTC
HMDB IDHMDB0061735
Secondary Accession Numbers
  • HMDB61735
Metabolite Identification
Common NameDimethylthiophosphate
DescriptionDimethylthiophosphate, also known as O,O-dimethyl phosphorothionate or O,O-dimethylthiophosphoric acid, is classified as a member of the thiophosphoric acid esters. Thiophosphoric acid esters are organic compounds containing the thiophosphoric acid functional group or a derivative thereof, with the general structure ROP(OR')(OR'')=S, where at least one R-group is an organyl group. Dimethylthiophosphate is considered to be slightly soluble (in water) and acidic. (ChemoSummarizer)
Structure
Data?1677000627
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0061735 (Dimethylthiophosphate)


  Mrv1652305171803222D          

  7  6  0  0  0  0            999 V2000
    1.5395   -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
    1.6500   -0.0000    0.0000 S   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
    0.1105    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  3  1  0  0  0  0
M  END
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3D MOL for HMDB0061735 (Dimethylthiophosphate)

HMDB0061735
     RDKit          3D
Dimethylthiophosphate
 14 13  0  0  0  0  0  0  0  0999 V2000
   -2.4099   -0.3761   -0.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2845   -0.5592    0.4823 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0252    0.3482   -0.0211 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.2937    2.0103   -0.0202 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4448   -0.0769   -1.6561 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3217    0.0015    1.0326 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3563   -0.5625    0.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2073   -1.0353    0.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7971    0.6539   -0.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2631   -0.7602   -1.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3491    2.4285   -0.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6788    0.2185   -0.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9139   -1.4232   -0.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1658   -0.8674    0.9561 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
  3  5  2  0
  3  6  1  0
  6  7  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  4 11  1  0
  7 12  1  0
  7 13  1  0
  7 14  1  0
M  END
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3D SDF for HMDB0061735 (Dimethylthiophosphate)


  Mrv1652305171803222D          

  7  6  0  0  0  0            999 V2000
    1.5395   -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
    1.6500   -0.0000    0.0000 S   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
    0.1105    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  3  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061735

> <DATABASE_NAME>
hmdb

> <SMILES>
COP(O)(=S)OC

> <INCHI_IDENTIFIER>
InChI=1S/C2H7O3PS/c1-4-6(3,7)5-2/h1-2H3,(H,3,7)

> <INCHI_KEY>
WWJJVKAEQGGYHJ-UHFFFAOYSA-N

> <FORMULA>
C2H7O3PS

> <MOLECULAR_WEIGHT>
142.114

> <EXACT_MASS>
141.985351292

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
11.844783762502907

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dimethoxy(sulfanylidene)phosphinous acid

> <ALOGPS_LOGP>
0.33

> <JCHEM_LOGP>
0.6256872069999999

> <ALOGPS_LOGS>
-1.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8595944005744904

> <JCHEM_POLAR_SURFACE_AREA>
38.69

> <JCHEM_REFRACTIVITY>
31.607400000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.93e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dimethyl thiophosphate

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0061735 (Dimethylthiophosphate)

HMDB0061735
     RDKit          3D
Dimethylthiophosphate
 14 13  0  0  0  0  0  0  0  0999 V2000
   -2.4099   -0.3761   -0.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2845   -0.5592    0.4823 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0252    0.3482   -0.0211 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.2937    2.0103   -0.0202 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4448   -0.0769   -1.6561 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3217    0.0015    1.0326 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3563   -0.5625    0.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2073   -1.0353    0.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7971    0.6539   -0.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2631   -0.7602   -1.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3491    2.4285   -0.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6788    0.2185   -0.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9139   -1.4232   -0.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1658   -0.8674    0.9561 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
  3  5  2  0
  3  6  1  0
  6  7  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  4 11  1  0
  7 12  1  0
  7 13  1  0
  7 14  1  0
M  END
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PDB for HMDB0061735 (Dimethylthiophosphate)

HEADER    PROTEIN                                 17-MAY-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-MAY-18         0                                  
HETATM    1  C   UNK     0       2.874  -2.310   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.540  -1.540   0.000  0.00  0.00           O+0
HETATM    3  P   UNK     0       1.540   0.000   0.000  0.00  0.00           P+0
HETATM    4  S   UNK     0       3.080  -0.000   0.000  0.00  0.00           S+0
HETATM    5  O   UNK     0       1.540   1.540   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.206   2.310   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5    7                                             
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5                                                            
CONECT    7    3                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
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3D PDB for HMDB0061735 (Dimethylthiophosphate)

COMPND    HMDB0061735
HETATM    1  C1  UNL     1      -2.410  -0.376  -0.304  1.00  0.00           C  
HETATM    2  O1  UNL     1      -1.284  -0.559   0.482  1.00  0.00           O  
HETATM    3  P1  UNL     1       0.025   0.348  -0.021  1.00  0.00           P  
HETATM    4  O2  UNL     1      -0.294   2.010  -0.020  1.00  0.00           O  
HETATM    5  S1  UNL     1       0.445  -0.077  -1.656  1.00  0.00           S  
HETATM    6  O3  UNL     1       1.322   0.001   1.033  1.00  0.00           O  
HETATM    7  C2  UNL     1       2.356  -0.562   0.272  1.00  0.00           C  
HETATM    8  H1  UNL     1      -3.207  -1.035   0.137  1.00  0.00           H  
HETATM    9  H2  UNL     1      -2.797   0.654  -0.295  1.00  0.00           H  
HETATM   10  H3  UNL     1      -2.263  -0.760  -1.340  1.00  0.00           H  
HETATM   11  H4  UNL     1       0.349   2.428  -0.657  1.00  0.00           H  
HETATM   12  H5  UNL     1       2.679   0.218  -0.435  1.00  0.00           H  
HETATM   13  H6  UNL     1       1.914  -1.423  -0.264  1.00  0.00           H  
HETATM   14  H7  UNL     1       3.166  -0.867   0.956  1.00  0.00           H  
CONECT    1    2    8    9   10
CONECT    2    3
CONECT    3    4    5    5    6
CONECT    4   11
CONECT    6    7
CONECT    7   12   13   14
END
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SMILES for HMDB0061735 (Dimethylthiophosphate)

COP(O)(=S)OC
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INCHI for HMDB0061735 (Dimethylthiophosphate)

InChI=1S/C2H7O3PS/c1-4-6(3,7)5-2/h1-2H3,(H,3,7)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Dimethylthiophosphoric acidGenerator
DIMETHYL thiophosphoric acidGenerator
Chemical FormulaC2H7O3PS
Average Molecular Weight142.114
Monoisotopic Molecular Weight141.985351292
IUPAC Namedimethoxy(sulfanylidene)phosphinous acid
Traditional Namedimethyl thiophosphate
CAS Registry NumberNot Available
SMILES
COP(O)(=S)OC
InChI Identifier
InChI=1S/C2H7O3PS/c1-4-6(3,7)5-2/h1-2H3,(H,3,7)
InChI KeyWWJJVKAEQGGYHJ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as thiophosphate diesters. These are organic compounds containing the thiophosphoric acid functional group or a derivative thereof, with the general structure ROP(OR')(OR'')=S, where exactly two R-groups are organyl groups.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic thiophosphoric acids and derivatives
Sub ClassThiophosphoric acid esters
Direct ParentThiophosphate diesters
Alternative Parents
Substituents
  • Thiophosphate diester
  • Organic oxygen compound
  • Hydrocarbon derivative
  • 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
logP0.33ALOGPS
logP0.63ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)2.86ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area38.69 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity31.61 m³·mol⁻¹ChemAxon
Polarizability11.84 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
DarkChem[M+H]+127.731661259
DarkChem[M-H]-123.08531661259
DeepCCS[M+H]+119.48830932474
DeepCCS[M-H]-116.65530932474
DeepCCS[M-2H]-153.09430932474
DeepCCS[M+Na]+127.8730932474
AllCCS[M+H]+128.032859911
AllCCS[M+H-H2O]+124.232859911
AllCCS[M+NH4]+131.432859911
AllCCS[M+Na]+132.432859911
AllCCS[M-H]-134.732859911
AllCCS[M+Na-2H]-138.732859911
AllCCS[M+HCOO]-143.132859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.2.78 minutes32390414
Predicted by Siyang on May 30, 20229.4169 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.83 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1059.7 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid346.4 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid104.1 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid220.2 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid74.1 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid315.8 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 Acid427.1 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)143.6 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid676.2 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid214.6 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid895.3 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid259.1 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid238.7 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate531.8 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA322.8 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water192.7 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
DimethylthiophosphateCOP(O)(=S)OC1706.4Standard polar33892256
DimethylthiophosphateCOP(O)(=S)OC984.6Standard non polar33892256
DimethylthiophosphateCOP(O)(=S)OC1038.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Dimethylthiophosphate,1TMS,isomer #1COP(=S)(OC)O[Si](C)(C)C1082.7Semi standard non polar33892256
Dimethylthiophosphate,1TMS,isomer #1COP(=S)(OC)O[Si](C)(C)C1126.1Standard non polar33892256
Dimethylthiophosphate,1TMS,isomer #1COP(=S)(OC)O[Si](C)(C)C1556.8Standard polar33892256
Dimethylthiophosphate,1TBDMS,isomer #1COP(=S)(OC)O[Si](C)(C)C(C)(C)C1307.6Semi standard non polar33892256
Dimethylthiophosphate,1TBDMS,isomer #1COP(=S)(OC)O[Si](C)(C)C(C)(C)C1385.3Standard non polar33892256
Dimethylthiophosphate,1TBDMS,isomer #1COP(=S)(OC)O[Si](C)(C)C(C)(C)C1701.4Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Dimethylthiophosphate 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 - Dimethylthiophosphate 10V, Positive-QTOFsplash10-0006-0900000000-d0d860a72d5a9f75dc662016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethylthiophosphate 20V, Positive-QTOFsplash10-0006-0900000000-6c4d9e2f05ec6f34b19e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethylthiophosphate 40V, Positive-QTOFsplash10-03e9-6900000000-f6437291a0a81f22838f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethylthiophosphate 10V, Negative-QTOFsplash10-0006-0900000000-515b7257ad0789135d212016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethylthiophosphate 20V, Negative-QTOFsplash10-052f-0900000000-51e9ca9ecad4a8610bc42016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethylthiophosphate 40V, Negative-QTOFsplash10-0a4i-1900000000-6e955497577ab9049f402016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethylthiophosphate 10V, Positive-QTOFsplash10-0006-0900000000-2cecaedd3da9ca53c1cb2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethylthiophosphate 20V, Positive-QTOFsplash10-0229-0900000000-9420531bf8f7f0f6e76c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethylthiophosphate 40V, Positive-QTOFsplash10-00di-2900000000-2ebade48b4a8ff385d882021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethylthiophosphate 10V, Negative-QTOFsplash10-0006-0900000000-870ef291d60f890426372021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethylthiophosphate 20V, Negative-QTOFsplash10-0006-0900000000-870ef291d60f890426372021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethylthiophosphate 40V, Negative-QTOFsplash10-056u-6900000000-d91952a1480aeabc3cda2021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
UrineDetected and Quantified0.00161 (0.00138-0.00188) umol/mmol creatinineAdult (>18 years old)Not SpecifiedNormal
    • National Health a...
 details
UrineDetected and Quantified0.00235 (0.00179-0.00307) umol/mmol creatinineChildren (1-13 years old)Not SpecifiedNormal
    • National Health a...
 details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB04687
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14207
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 ReferencesNot Available