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Showing metabocard for Methylphosphate (HMDB0061711)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2014-04-16 20:46:37 UTC
Update Date2023-02-21 17:30:25 UTC
HMDB IDHMDB0061711
Secondary Accession Numbers
  • HMDB61711
Metabolite Identification
Common NameMethylphosphate
DescriptionMethylphosphate, also known as monomethyl phosphate or MMP, belongs to the class of organic compounds known as monoalkyl phosphates. These are organic compounds containing a phosphate group that is linked to exactly one alkyl chain. Methylphosphate is a moderately acidic compound (based on its pKa). Methylphosphate is a methyl ester of phosphoric acid. It is a colourless, nonvolatile liquid, and it has some specialized uses in the production of other compounds.
Structure
Data?1677000625
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0061711 (Methylphosphate)


  Mrv1652305052017402D          

  6  5  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
   -0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    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 P   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
M  END
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3D MOL for HMDB0061711 (Methylphosphate)

HMDB0061711
     RDKit          3D
Methylphosphate
 11 10  0  0  0  0  0  0  0  0999 V2000
    1.5170   -0.5586    0.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7620    0.3733    0.8834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8527    0.3972    0.3929 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.6426    1.1167    1.4440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    1.2585   -1.0812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3977   -1.1554    0.0886 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3408   -0.9463    0.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8601   -1.4056   -0.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9570   -0.0526   -0.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5979    2.1875   -0.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0362   -1.2146   -0.6667 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
  1  7  1  0
  1  8  1  0
  1  9  1  0
  5 10  1  0
  6 11  1  0
M  END
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3D SDF for HMDB0061711 (Methylphosphate)


  Mrv1652305052017402D          

  6  5  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
   -0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    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 P   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061711

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/CH5O4P/c1-5-6(2,3)4/h1H3,(H2,2,3,4)

> <INCHI_KEY>
CAAULPUQFIIOTL-UHFFFAOYSA-N

> <FORMULA>
CH5O4P

> <MOLECULAR_WEIGHT>
112.0218

> <EXACT_MASS>
111.99254516

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
7.776317058546251

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methoxyphosphonic acid

> <ALOGPS_LOGP>
-0.83

> <JCHEM_LOGP>
-0.6421431

> <ALOGPS_LOGS>
-0.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.845268366140188

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8251618482594862

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
19.1342

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.54e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl phosphate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0061711 (Methylphosphate)

HMDB0061711
     RDKit          3D
Methylphosphate
 11 10  0  0  0  0  0  0  0  0999 V2000
    1.5170   -0.5586    0.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7620    0.3733    0.8834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8527    0.3972    0.3929 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.6426    1.1167    1.4440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    1.2585   -1.0812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3977   -1.1554    0.0886 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3408   -0.9463    0.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8601   -1.4056   -0.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9570   -0.0526   -0.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5979    2.1875   -0.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0362   -1.2146   -0.6667 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
  1  7  1  0
  1  8  1  0
  1  9  1  0
  5 10  1  0
  6 11  1  0
M  END
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PDB for HMDB0061711 (Methylphosphate)

HEADER    PROTEIN                                 05-MAY-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-MAY-20         0                                  
HETATM    1  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.540   0.000   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       0.000  -1.540   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       1.540   0.000   0.000  0.00  0.00           O+0
HETATM    6  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
CONECT    1    5                                                            
CONECT    2    6                                                            
CONECT    3    6                                                            
CONECT    4    6                                                            
CONECT    5    1    6                                                       
CONECT    6    2    3    4    5                                             
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END
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3D PDB for HMDB0061711 (Methylphosphate)

COMPND    HMDB0061711
HETATM    1  C1  UNL     1       1.517  -0.559   0.173  1.00  0.00           C  
HETATM    2  O1  UNL     1       0.762   0.373   0.883  1.00  0.00           O  
HETATM    3  P1  UNL     1      -0.853   0.397   0.393  1.00  0.00           P  
HETATM    4  O2  UNL     1      -1.643   1.117   1.444  1.00  0.00           O  
HETATM    5  O3  UNL     1      -0.910   1.259  -1.081  1.00  0.00           O  
HETATM    6  O4  UNL     1      -1.398  -1.155   0.089  1.00  0.00           O  
HETATM    7  H1  UNL     1       2.341  -0.946   0.798  1.00  0.00           H  
HETATM    8  H2  UNL     1       0.860  -1.406  -0.072  1.00  0.00           H  
HETATM    9  H3  UNL     1       1.957  -0.053  -0.700  1.00  0.00           H  
HETATM   10  H4  UNL     1      -0.598   2.187  -0.973  1.00  0.00           H  
HETATM   11  H5  UNL     1      -2.036  -1.215  -0.667  1.00  0.00           H  
CONECT    1    2    7    8    9
CONECT    2    3
CONECT    3    4    4    5    6
CONECT    5   10
CONECT    6   11
END
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SMILES for HMDB0061711 (Methylphosphate)

COP(O)(O)=O
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INCHI for HMDB0061711 (Methylphosphate)

InChI=1S/CH5O4P/c1-5-6(2,3)4/h1H3,(H2,2,3,4)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Dihydrogen methyl phosphateChEBI
Methyl phosphateChEBI
MMPChEBI
Monomethyl dihydrogen phosphateChEBI
Monomethyl phosphateChEBI
O-Methyl phosphateChEBI
Phosphoric acid monomethyl esterChEBI
Dihydrogen methyl phosphoric acidGenerator
Methyl phosphoric acidGenerator
Monomethyl dihydrogen phosphoric acidGenerator
Monomethyl phosphoric acidGenerator
O-Methyl phosphoric acidGenerator
Phosphate monomethyl esterGenerator
Methylphosphoric acidGenerator
Methyl dihydrogen phosphoric acidGenerator
MethylphosphateMeSH
Methyl dihydrogen phosphateHMDB
Chemical FormulaCH5O4P
Average Molecular Weight112.0218
Monoisotopic Molecular Weight111.99254516
IUPAC Namemethoxyphosphonic acid
Traditional Namemethyl phosphate
CAS Registry Number812-00-0
SMILES
COP(O)(O)=O
InChI Identifier
InChI=1S/CH5O4P/c1-5-6(2,3)4/h1H3,(H2,2,3,4)
InChI KeyCAAULPUQFIIOTL-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as monoalkyl phosphates. These are organic compounds containing a phosphate group that is linked to exactly one alkyl chain.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic phosphoric acids and derivatives
Sub ClassPhosphate esters
Direct ParentMonoalkyl phosphates
Alternative Parents
Substituents
  • Monoalkyl phosphate
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological location
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
Water Solubility25.4 g/LALOGPS
logP-0.83ALOGPS
logP-0.64ChemAxon
logS-0.64ALOGPS
pKa (Strongest Acidic)1.83ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.76 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity19.13 m³·mol⁻¹ChemAxon
Polarizability7.78 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]+120.77931661259
DarkChem[M-H]-114.57931661259
DeepCCS[M+H]+123.60730932474
DeepCCS[M-H]-120.8130932474
DeepCCS[M-2H]-157.35930932474
DeepCCS[M+Na]+131.85430932474
AllCCS[M+H]+131.032859911
AllCCS[M+H-H2O]+126.832859911
AllCCS[M+NH4]+134.932859911
AllCCS[M+Na]+136.032859911
AllCCS[M-H]-128.232859911
AllCCS[M+Na-2H]-133.032859911
AllCCS[M+HCOO]-138.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
MethylphosphateCOP(O)(O)=O1918.0Standard polar33892256
MethylphosphateCOP(O)(O)=O945.5Standard non polar33892256
MethylphosphateCOP(O)(O)=O979.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Methylphosphate,1TMS,isomer #1COP(=O)(O)O[Si](C)(C)C1131.7Semi standard non polar33892256
Methylphosphate,1TMS,isomer #1COP(=O)(O)O[Si](C)(C)C1054.6Standard non polar33892256
Methylphosphate,1TMS,isomer #1COP(=O)(O)O[Si](C)(C)C1473.7Standard polar33892256
Methylphosphate,2TMS,isomer #1COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C1159.3Semi standard non polar33892256
Methylphosphate,2TMS,isomer #1COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C1193.9Standard non polar33892256
Methylphosphate,2TMS,isomer #1COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C1199.4Standard polar33892256
Methylphosphate,1TBDMS,isomer #1COP(=O)(O)O[Si](C)(C)C(C)(C)C1383.4Semi standard non polar33892256
Methylphosphate,1TBDMS,isomer #1COP(=O)(O)O[Si](C)(C)C(C)(C)C1308.4Standard non polar33892256
Methylphosphate,1TBDMS,isomer #1COP(=O)(O)O[Si](C)(C)C(C)(C)C1636.3Standard polar33892256
Methylphosphate,2TBDMS,isomer #1COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1590.1Semi standard non polar33892256
Methylphosphate,2TBDMS,isomer #1COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1629.1Standard non polar33892256
Methylphosphate,2TBDMS,isomer #1COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1502.5Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Methylphosphate GC-MS (2 TMS)splash10-006x-5970000000-fcc443640104212f11392014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methylphosphate GC-EI-TOF (Non-derivatized)splash10-0006-2980000000-b4d7b5ebf204117f65152017-09-12HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methylphosphate GC-MS (Non-derivatized) - 70eV, Positivesplash10-01pk-9300000000-918effdaa1b9356128cb2017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methylphosphate 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 - Methylphosphate 10V, Positive-QTOFsplash10-03di-1900000000-d740450d843ea2f52c262016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylphosphate 20V, Positive-QTOFsplash10-03dl-6900000000-71637f039f67a5862b032016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylphosphate 40V, Positive-QTOFsplash10-01ox-9100000000-b53fe76315a7d15c7af72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylphosphate 10V, Negative-QTOFsplash10-03di-3900000000-55e568ee97a2e05458562016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylphosphate 20V, Negative-QTOFsplash10-004i-9100000000-d90c3bc681f7a6ed1ab42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylphosphate 40V, Negative-QTOFsplash10-004i-9000000000-ee2a540d9df1d610ef7f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylphosphate 10V, Negative-QTOFsplash10-01t9-9500000000-1145ff1a0d8abfbb3eb52021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylphosphate 20V, Negative-QTOFsplash10-004i-9000000000-a5e502a2627af2048a1f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylphosphate 40V, Negative-QTOFsplash10-004i-9000000000-a5e502a2627af2048a1f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylphosphate 10V, Positive-QTOFsplash10-03di-0900000000-2497cf97e89f44531fb92021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylphosphate 20V, Positive-QTOFsplash10-03di-8900000000-29c2837fe7cb779438882021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylphosphate 40V, Positive-QTOFsplash10-01q9-9000000000-4211979ebbb9c458a9c02021-09-23Wishart 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
  • Feces
Tissue Locations
  • Placenta
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothColorectal Cancer details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Colorectal cancer		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Colorectal cancer		 details
Associated Disorders and Diseases
Disease References
Colorectal cancer
  1. Brown DG, Rao S, Weir TL, O'Malia J, Bazan M, Brown RJ, Ryan EP: Metabolomics and metabolic pathway networks from human colorectal cancers, adjacent mucosa, and stool. Cancer Metab. 2016 Jun 6;4:11. doi: 10.1186/s40170-016-0151-y. eCollection 2016. [PubMed:27275383 ]
  2. Sinha R, Ahn J, Sampson JN, Shi J, Yu G, Xiong X, Hayes RB, Goedert JJ: Fecal Microbiota, Fecal Metabolome, and Colorectal Cancer Interrelations. PLoS One. 2016 Mar 25;11(3):e0152126. doi: 10.1371/journal.pone.0152126. eCollection 2016. [PubMed:27015276 ]
  3. Goedert JJ, Sampson JN, Moore SC, Xiao Q, Xiong X, Hayes RB, Ahn J, Shi J, Sinha R: Fecal metabolomics: assay performance and association with colorectal cancer. Carcinogenesis. 2014 Sep;35(9):2089-96. doi: 10.1093/carcin/bgu131. Epub 2014 Jul 18. [PubMed:25037050 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID12578
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound13130
PDB IDNot Available
ChEBI ID340824
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. Morita CT, Beckman EM, Bukowski JF, Tanaka Y, Band H, Bloom BR, Golan DE, Brenner MB: Direct presentation of nonpeptide prenyl pyrophosphate antigens to human gamma delta T cells. Immunity. 1995 Oct;3(4):495-507. [PubMed:7584140 ]
  2. Elshenawy S, Pinney SE, Stuart T, Doulias PT, Zura G, Parry S, Elovitz MA, Bennett MJ, Bansal A, Strauss JF 3rd, Ischiropoulos H, Simmons RA: The Metabolomic Signature of the Placenta in Spontaneous Preterm Birth. Int J Mol Sci. 2020 Feb 4;21(3). pii: ijms21031043. doi: 10.3390/ijms21031043. [PubMed:32033212 ]