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Showing metabocard for 6-Azauracil (HMDB0247036)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 00:03:16 UTC
Update Date2021-09-26 22:56:29 UTC
HMDB IDHMDB0247036
Secondary Accession NumbersNone
Metabolite Identification
Common Name6-Azauracil
Description6-azauracil belongs to the class of organic compounds known as 1,2,4-triazines. 1,2,4-triazines are compounds containing a triazine ring, which is a heterocyclic ring, similar to the six-member benzene ring but with three carbons replaced by nitrogen atoms, at ring positions 1, 2, and 4. 6-azauracil is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on 6-azauracil. This compound has been identified in human blood as reported by (PMID: 31557052 ). 6-azauracil is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 6-Azauracil 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0247036 (6-Azauracil)


  Mrv1652306031607302D          

  8  8  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   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
    1.4289   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
M  END
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3D MOL for HMDB0247036 (6-Azauracil)

HMDB0247036
     RDKit          3D
6-Azauracil
 11 11  0  0  0  0  0  0  0  0999 V2000
   -2.0639    1.1208    0.0269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9657    0.2667   -0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1842   -1.0979    0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976   -1.8888    0.0746 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1160   -1.3829   -0.0777 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3541   -0.0616   -0.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6434    0.4487   -0.3612 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2925    0.7594   -0.1655 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8867    2.1189    0.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1945   -1.4651    0.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9864    1.1817    0.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  2  1  0
  1  9  1  0
  3 10  1  0
  7 11  1  0
M  END
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3D SDF for HMDB0247036 (6-Azauracil)


  Mrv1652306031607302D          

  8  8  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   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
    1.4289   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247036

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CN=NC(O)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C3H3N3O2/c7-2-1-4-6-3(8)5-2/h1H,(H2,5,6,7,8)

> <INCHI_KEY>
SSPYSWLZOPCOLO-UHFFFAOYSA-N

> <FORMULA>
C3H3N3O2

> <MOLECULAR_WEIGHT>
113.076

> <EXACT_MASS>
113.022526349

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
8.881221331368147

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,4-triazine-3,5-diol

> <ALOGPS_LOGP>
-1.16

> <JCHEM_LOGP>
-0.26392158699999996

> <ALOGPS_LOGS>
-0.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.013827881635963

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.610354434903618

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5347002084826501

> <JCHEM_POLAR_SURFACE_AREA>
79.13000000000001

> <JCHEM_REFRACTIVITY>
26.806899999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.06e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,4-triazine-3,5-diol

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0247036 (6-Azauracil)

HMDB0247036
     RDKit          3D
6-Azauracil
 11 11  0  0  0  0  0  0  0  0999 V2000
   -2.0639    1.1208    0.0269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9657    0.2667   -0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1842   -1.0979    0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976   -1.8888    0.0746 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1160   -1.3829   -0.0777 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3541   -0.0616   -0.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6434    0.4487   -0.3612 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2925    0.7594   -0.1655 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8867    2.1189    0.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1945   -1.4651    0.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9864    1.1817    0.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  2  1  0
  1  9  1  0
  3 10  1  0
  7 11  1  0
M  END
Download

PDB for HMDB0247036 (6-Azauracil)

HEADER    PROTEIN                                 03-JUN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-JUN-16         0                                  
HETATM    1  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       2.667  -0.000   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0       0.000   1.540   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0       1.334  -0.770   0.000  0.00  0.00           N+0
HETATM    7  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
CONECT    1    2    4                                                       
CONECT    2    1    5    7                                                  
CONECT    3    5    6    8                                                  
CONECT    4    1    6                                                       
CONECT    5    2    3                                                       
CONECT    6    3    4                                                       
CONECT    7    2                                                            
CONECT    8    3                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END
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3D PDB for HMDB0247036 (6-Azauracil)

COMPND    HMDB0247036
HETATM    1  O1  UNL     1      -2.064   1.121   0.027  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.966   0.267  -0.010  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.184  -1.098   0.115  1.00  0.00           C  
HETATM    4  N1  UNL     1      -0.098  -1.889   0.075  1.00  0.00           N  
HETATM    5  N2  UNL     1       1.116  -1.383  -0.078  1.00  0.00           N  
HETATM    6  C3  UNL     1       1.354  -0.062  -0.202  1.00  0.00           C  
HETATM    7  O2  UNL     1       2.643   0.449  -0.361  1.00  0.00           O  
HETATM    8  N3  UNL     1       0.293   0.759  -0.165  1.00  0.00           N  
HETATM    9  H1  UNL     1      -1.887   2.119   0.120  1.00  0.00           H  
HETATM   10  H2  UNL     1      -2.195  -1.465   0.238  1.00  0.00           H  
HETATM   11  H3  UNL     1       2.986   1.182   0.242  1.00  0.00           H  
CONECT    1    2    9
CONECT    2    3    3    8
CONECT    3    4   10
CONECT    4    5    5
CONECT    5    6
CONECT    6    7    8    8
CONECT    7   11
END
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SMILES for HMDB0247036 (6-Azauracil)

OC1=CN=NC(O)=N1
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INCHI for HMDB0247036 (6-Azauracil)

InChI=1S/C3H3N3O2/c7-2-1-4-6-3(8)5-2/h1H,(H2,5,6,7,8)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1,2,4-Triazine-3,5(2H,4H)-dioneChEBI
1,2,4-Triazine-3,5-diolChEBI
4(6)-AzauracilChEBI
As-triazine-3,5(2H,4H)-dioneChEBI
As-triazine-3,5-diolChEBI
AzauracilChEBI
S-Triazine-3,5(2H,4H)-dioneChEBI
Chemical FormulaC3H3N3O2
Average Molecular Weight113.076
Monoisotopic Molecular Weight113.022526349
IUPAC Name1,2,4-triazine-3,5-diol
Traditional Name1,2,4-triazine-3,5-diol
CAS Registry NumberNot Available
SMILES
OC1=CN=NC(O)=N1
InChI Identifier
InChI=1S/C3H3N3O2/c7-2-1-4-6-3(8)5-2/h1H,(H2,5,6,7,8)
InChI KeySSPYSWLZOPCOLO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 1,2,4-triazines. 1,2,4-Triazines are compounds containing a triazine ring, which is a heterocyclic ring, similar to the six-member benzene ring but with three carbons replaced by nitrogen atoms, at ring positions 1, 2, and 4.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassTriazines
Sub Class1,2,4-triazines
Direct Parent1,2,4-triazines
Alternative Parents
Substituents
  • 1,2,4-triazine
  • Heteroaromatic compound
  • Lactam
  • Azacycle
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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
logP-1.2ALOGPS
logP-0.26ChemAxon
logS-0.74ALOGPS
pKa (Strongest Acidic)9.61ChemAxon
pKa (Strongest Basic)-0.53ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area79.13 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity26.81 m³·mol⁻¹ChemAxon
Polarizability8.88 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+121.79430932474
DeepCCS[M-H]-118.9730932474
DeepCCS[M-2H]-155.60230932474
DeepCCS[M+Na]+130.27730932474
AllCCS[M+H]+126.732859911
AllCCS[M+H-H2O]+121.932859911
AllCCS[M+NH4]+131.232859911
AllCCS[M+Na]+132.532859911
AllCCS[M-H]-117.132859911
AllCCS[M+Na-2H]-119.832859911
AllCCS[M+HCOO]-122.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
6-AzauracilOC1=CN=NC(O)=N12505.6Standard polar33892256
6-AzauracilOC1=CN=NC(O)=N11507.2Standard non polar33892256
6-AzauracilOC1=CN=NC(O)=N11258.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 6-Azauracil GC-MS (Non-derivatized) - 70eV, Positivesplash10-03fr-9400000000-fec7483477d398b308e32021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6-Azauracil GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6-Azauracil GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6-Azauracil GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6-Azauracil GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6-Azauracil GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6-Azauracil GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6-Azauracil GC-MS (TBDMS_2_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Azauracil 10V, Positive-QTOFsplash10-03ki-9500000000-0f73c416e4aa261c12b82019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Azauracil 20V, Positive-QTOFsplash10-03di-8900000000-ac5aa3bfeac0206727fc2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Azauracil 40V, Positive-QTOFsplash10-109u-9000000000-72c57db8be917678fa6e2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Azauracil 10V, Negative-QTOFsplash10-0006-9000000000-7565136c0abe41fe5ab22019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Azauracil 20V, Negative-QTOFsplash10-0006-9000000000-4d5d967eeace7d01aa182019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Azauracil 40V, Negative-QTOFsplash10-0006-9000000000-ad1d27cf92a7bc6f035c2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Azauracil 10V, Positive-QTOFsplash10-03di-0900000000-f18aad5050ed43d6eafc2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Azauracil 20V, Positive-QTOFsplash10-03di-3900000000-f14338b89114bd4e0e9a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Azauracil 40V, Positive-QTOFsplash10-0006-9000000000-f384e4a28024282d2a232021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Azauracil 10V, Negative-QTOFsplash10-01ox-9400000000-8f5463226034985cae012021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Azauracil 20V, Negative-QTOFsplash10-0006-9000000000-90726b17dc36e29c52992021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Azauracil 40V, Negative-QTOFsplash10-0006-9000000000-90726b17dc36e29c52992021-10-12Wishart 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 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 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 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 NMR13C NMR Spectrum (1D, 800 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, 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 ID61352
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound68037
PDB IDNot Available
ChEBI ID53745
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 ]