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Showing metabocard for Dimethylphosphate (HMDB0061734)

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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2014-09-22 19:35:41 UTC
Update Date2023-02-21 17:30:26 UTC
HMDB IDHMDB0061734
Secondary Accession Numbers
  • HMDB61734
Metabolite Identification
Common NameDimethylphosphate
DescriptionDimethylphosphate, also known as dimethyl hydrogen phosphate, is classified as a member of the Dialkyl phosphates. Dialkyl phosphates are organic compounds containing a phosphate group that is linked to exactly two alkyl chain. Dimethylphosphate is considered to be soluble (in water) and acidic. (ChemoSummarizer)
Structure
Data?1677000626
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0061734 (Dimethylphosphate)


  Mrv1652304051723582D          

  7  6  0  0  0  0            999 V2000
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   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
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
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3D MOL for HMDB0061734 (Dimethylphosphate)

HMDB0061734
     RDKit          3D
Dimethylphosphate
 14 13  0  0  0  0  0  0  0  0999 V2000
    1.8468   -1.1317   -0.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7895    0.2656   -0.4183 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1760    0.7831   -0.2363 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.3456    1.0367   -1.6412 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2139    2.2222    0.6438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6652   -0.4279    0.5514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0344   -0.3033    0.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0381   -1.3879    0.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8240   -1.3787    0.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7483   -1.6533   -1.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7940    2.8583    0.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3774    0.5814   -0.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5288   -0.2681    1.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4792   -1.1964   -0.0284 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
  3  6  1  0
  6  7  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  5 11  1  0
  7 12  1  0
  7 13  1  0
  7 14  1  0
M  END
Download

3D SDF for HMDB0061734 (Dimethylphosphate)


  Mrv1652304051723582D          

  7  6  0  0  0  0            999 V2000
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   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
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061734

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C2H7O4P/c1-5-7(3,4)6-2/h1-2H3,(H,3,4)

> <INCHI_KEY>
KKUKTXOBAWVSHC-UHFFFAOYSA-N

> <FORMULA>
C2H7O4P

> <MOLECULAR_WEIGHT>
126.048

> <EXACT_MASS>
126.008195703

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
9.607065960754094

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dimethoxyphosphinic acid

> <ALOGPS_LOGP>
-1.00

> <JCHEM_LOGP>
-0.26418237733333344

> <ALOGPS_LOGS>
-0.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.0045172148928994

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
23.616500000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.72e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dimethyl phosphate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0061734 (Dimethylphosphate)

HMDB0061734
     RDKit          3D
Dimethylphosphate
 14 13  0  0  0  0  0  0  0  0999 V2000
    1.8468   -1.1317   -0.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7895    0.2656   -0.4183 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1760    0.7831   -0.2363 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.3456    1.0367   -1.6412 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2139    2.2222    0.6438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6652   -0.4279    0.5514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0344   -0.3033    0.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0381   -1.3879    0.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8240   -1.3787    0.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7483   -1.6533   -1.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7940    2.8583    0.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3774    0.5814   -0.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5288   -0.2681    1.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4792   -1.1964   -0.0284 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
  3  6  1  0
  6  7  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  5 11  1  0
  7 12  1  0
  7 13  1  0
  7 14  1  0
M  END
Download

PDB for HMDB0061734 (Dimethylphosphate)

HEADER    PROTEIN                                 05-APR-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-APR-17         0                                  
HETATM    1  C   UNK     0       4.620  -2.667   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       3.080  -2.667   0.000  0.00  0.00           O+0
HETATM    3  P   UNK     0       2.310  -1.334   0.000  0.00  0.00           P+0
HETATM    4  O   UNK     0       3.644  -0.564   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       0.976  -2.104   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       1.540   0.000   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5    6                                             
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    3    7                                                       
CONECT    7    6                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
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3D PDB for HMDB0061734 (Dimethylphosphate)

COMPND    HMDB0061734
HETATM    1  C1  UNL     1       1.847  -1.132  -0.269  1.00  0.00           C  
HETATM    2  O1  UNL     1       1.789   0.266  -0.418  1.00  0.00           O  
HETATM    3  P1  UNL     1       0.176   0.783  -0.236  1.00  0.00           P  
HETATM    4  O2  UNL     1      -0.346   1.037  -1.641  1.00  0.00           O  
HETATM    5  O3  UNL     1       0.214   2.222   0.644  1.00  0.00           O  
HETATM    6  O4  UNL     1      -0.665  -0.428   0.551  1.00  0.00           O  
HETATM    7  C2  UNL     1      -2.034  -0.303   0.479  1.00  0.00           C  
HETATM    8  H1  UNL     1       1.038  -1.388   0.443  1.00  0.00           H  
HETATM    9  H2  UNL     1       2.824  -1.379   0.157  1.00  0.00           H  
HETATM   10  H3  UNL     1       1.748  -1.653  -1.246  1.00  0.00           H  
HETATM   11  H4  UNL     1       0.794   2.858   0.175  1.00  0.00           H  
HETATM   12  H5  UNL     1      -2.377   0.581  -0.091  1.00  0.00           H  
HETATM   13  H6  UNL     1      -2.529  -0.268   1.480  1.00  0.00           H  
HETATM   14  H7  UNL     1      -2.479  -1.196  -0.028  1.00  0.00           H  
CONECT    1    2    8    9   10
CONECT    2    3
CONECT    3    4    4    5    6
CONECT    5   11
CONECT    6    7
CONECT    7   12   13   14
END
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SMILES for HMDB0061734 (Dimethylphosphate)

COP(O)(=O)OC
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INCHI for HMDB0061734 (Dimethylphosphate)

InChI=1S/C2H7O4P/c1-5-7(3,4)6-2/h1-2H3,(H,3,4)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Dimethyl hydrogen phosphoric acidGenerator
Dimethyl phosphateMeSH
Dimethyl phosphate, sodium saltMeSH
Dimethyl phosphate, potassium saltMeSH
DimethylphosphateMeSH
Dimethylphosphoric acidGenerator
Chemical FormulaC2H7O4P
Average Molecular Weight126.048
Monoisotopic Molecular Weight126.008195703
IUPAC Namedimethoxyphosphinic acid
Traditional Namedimethyl phosphate
CAS Registry NumberNot Available
SMILES
COP(O)(=O)OC
InChI Identifier
InChI=1S/C2H7O4P/c1-5-7(3,4)6-2/h1-2H3,(H,3,4)
InChI KeyKKUKTXOBAWVSHC-UHFFFAOYSA-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.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic phosphoric acids and derivatives
Sub ClassPhosphate esters
Direct ParentDialkyl phosphates
Alternative Parents
Substituents
  • Dialkyl phosphate
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Industrial application
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-1ALOGPS
logP-0.26ChemAxon
logS-0.53ALOGPS
pKa (Strongest Acidic)2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area55.76 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity23.62 m³·mol⁻¹ChemAxon
Polarizability9.61 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+124.58331661259
DarkChem[M-H]-120.37731661259
DeepCCS[M+H]+116.95730932474
DeepCCS[M-H]-113.66230932474
DeepCCS[M-2H]-150.43430932474
DeepCCS[M+Na]+125.38130932474
AllCCS[M+H]+133.532859911
AllCCS[M+H-H2O]+129.532859911
AllCCS[M+NH4]+137.332859911
AllCCS[M+Na]+138.432859911
AllCCS[M-H]-128.132859911
AllCCS[M+Na-2H]-132.332859911
AllCCS[M+HCOO]-136.832859911

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, 2022.2.77 minutes32390414
Predicted by Siyang on May 30, 20228.584 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20225.72 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid574.2 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid328.5 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid73.2 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid219.9 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid55.0 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid252.2 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 Acid265.9 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)504.9 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid580.2 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid71.2 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid652.8 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid204.9 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid274.3 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate596.1 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA287.2 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water334.5 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
DimethylphosphateCOP(O)(=O)OC1694.0Standard polar33892256
DimethylphosphateCOP(O)(=O)OC920.7Standard non polar33892256
DimethylphosphateCOP(O)(=O)OC952.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Dimethylphosphate,1TMS,isomer #1COP(=O)(OC)O[Si](C)(C)C1081.6Semi standard non polar33892256
Dimethylphosphate,1TMS,isomer #1COP(=O)(OC)O[Si](C)(C)C1065.5Standard non polar33892256
Dimethylphosphate,1TMS,isomer #1COP(=O)(OC)O[Si](C)(C)C1271.3Standard polar33892256
Dimethylphosphate,1TBDMS,isomer #1COP(=O)(OC)O[Si](C)(C)C(C)(C)C1311.0Semi standard non polar33892256
Dimethylphosphate,1TBDMS,isomer #1COP(=O)(OC)O[Si](C)(C)C(C)(C)C1317.9Standard non polar33892256
Dimethylphosphate,1TBDMS,isomer #1COP(=O)(OC)O[Si](C)(C)C(C)(C)C1417.6Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Dimethylphosphate GC-MS (Non-derivatized) - 70eV, Positivesplash10-06w9-5900000000-3e9778281c60adc0f1452017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dimethylphosphate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dimethylphosphate 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 - Dimethylphosphate 10V, Positive-QTOFsplash10-004i-1900000000-8d39c7c81894f796ba592017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethylphosphate 20V, Positive-QTOFsplash10-03di-2900000000-d2c1ba89a71ef5ed35552017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethylphosphate 40V, Positive-QTOFsplash10-02vi-9200000000-fa0cc1ca42fe6c9d3f902017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethylphosphate 10V, Negative-QTOFsplash10-004i-1900000000-2daa5c91d568cb5ab6ba2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethylphosphate 20V, Negative-QTOFsplash10-004i-3900000000-4ebe71a1d67365c5dbc12017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethylphosphate 40V, Negative-QTOFsplash10-03di-9000000000-cfe2198166f3c846a1fa2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethylphosphate 10V, Positive-QTOFsplash10-004i-0900000000-20a970637abf97b4a4c32021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethylphosphate 20V, Positive-QTOFsplash10-0a6r-1900000000-55453cd202668d160f2d2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethylphosphate 40V, Positive-QTOFsplash10-0a6r-8900000000-ab196a35d4ffa5ada7182021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethylphosphate 10V, Negative-QTOFsplash10-004l-6900000000-1d441ea12481329240f92021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethylphosphate 20V, Negative-QTOFsplash10-03di-9000000000-7839950a1781974ff4a52021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethylphosphate 40V, Negative-QTOFsplash10-03di-9000000000-3d002249aad3025573b52021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H 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 Quantified0.00155 (0.00117-0.00205) umol/mmol creatinineAdult (>18 years old)Not SpecifiedNormal
    • National Health a...
 details
UrineDetected and Quantified0.00153 (0.00116-0.00204) 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 IDNot Available
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 Compound13134
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDMDB00029805
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available