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Showing metabocard for Quinuclidine (HMDB0257057)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 17:43:04 UTC
Update Date2022-11-23 22:29:18 UTC
HMDB IDHMDB0257057
Secondary Accession NumbersNone
Metabolite Identification
Common NameQuinuclidine
Descriptionquinuclidine belongs to the class of organic compounds known as quinuclidines. Quinuclidines are compounds containing a 1-azabicyclo[2.2.2]octane moiety. Based on a literature review a significant number of articles have been published on quinuclidine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Quinuclidine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Quinuclidine 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 HMDB0257057 (Quinuclidine)


  Mrv1572004221606522D          

  8  9  0  0  0  0            999 V2000
    1.8136    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3846    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2366    0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8136   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3846   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2366    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0991    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0991   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
M  END
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3D MOL for HMDB0257057 (Quinuclidine)

HMDB0257057
     RDKit          3D
QUINUCLIDINE
 21 22  0  0  0  0  0  0  0  0999 V2000
    0.1137   -1.4907   -0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7920   -0.8895   -1.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8747    0.5423   -0.8343 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4143    1.1477   -1.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5041    0.5038   -0.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8092   -0.4198    0.7664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2661    0.3810    1.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3712    0.6866    0.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8670   -2.1518   -0.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4674   -2.1057    0.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4545   -1.0370   -2.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8450   -1.2709   -0.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4075    2.2113   -0.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6737    0.9861   -2.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1091    1.2315    0.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1898   -0.0932   -0.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5001   -0.9114    1.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6619   -0.1924    2.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1863    1.3471    1.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8829    1.6384    0.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1590   -0.1132    0.6371 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
  5  6  1  0
  6  7  1  0
  7  8  1  0
  6  1  1  0
  8  3  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  4 13  1  0
  4 14  1  0
  5 15  1  0
  5 16  1  0
  6 17  1  0
  7 18  1  0
  7 19  1  0
  8 20  1  0
  8 21  1  0
M  END
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3D SDF for HMDB0257057 (Quinuclidine)


  Mrv1572004221606522D          

  8  9  0  0  0  0            999 V2000
    1.8136    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3846    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2366    0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8136   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3846   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2366    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0991    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0991   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257057

> <DATABASE_NAME>
hmdb

> <SMILES>
C1CN2CCC1CC2

> <INCHI_IDENTIFIER>
InChI=1S/C7H13N/c1-4-8-5-2-7(1)3-6-8/h7H,1-6H2

> <INCHI_KEY>
SBYHFKPVCBCYGV-UHFFFAOYSA-N

> <FORMULA>
C7H13N

> <MOLECULAR_WEIGHT>
111.188

> <EXACT_MASS>
111.104799423

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
13.242747397645688

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-azabicyclo[2.2.2]octane

> <ALOGPS_LOGP>
1.43

> <JCHEM_LOGP>
0.8540218106666665

> <ALOGPS_LOGS>
-0.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.903018123980821

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
34.9471

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.85e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
quinuclidine

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0257057 (Quinuclidine)

HMDB0257057
     RDKit          3D
QUINUCLIDINE
 21 22  0  0  0  0  0  0  0  0999 V2000
    0.1137   -1.4907   -0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7920   -0.8895   -1.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8747    0.5423   -0.8343 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4143    1.1477   -1.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5041    0.5038   -0.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8092   -0.4198    0.7664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2661    0.3810    1.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3712    0.6866    0.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8670   -2.1518   -0.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4674   -2.1057    0.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4545   -1.0370   -2.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8450   -1.2709   -0.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4075    2.2113   -0.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6737    0.9861   -2.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1091    1.2315    0.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1898   -0.0932   -0.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5001   -0.9114    1.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6619   -0.1924    2.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1863    1.3471    1.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8829    1.6384    0.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1590   -0.1132    0.6371 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
  5  6  1  0
  6  7  1  0
  7  8  1  0
  6  1  1  0
  8  3  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  4 13  1  0
  4 14  1  0
  5 15  1  0
  5 16  1  0
  6 17  1  0
  7 18  1  0
  7 19  1  0
  8 20  1  0
  8 21  1  0
M  END
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PDB for HMDB0257057 (Quinuclidine)

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0       3.385   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.718   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.308   1.283   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.385  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.718  -0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.308   0.257   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.052   2.310   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       2.052  -0.770   0.000  0.00  0.00           N+0
CONECT    1    4    7                                                       
CONECT    2    5    7                                                       
CONECT    3    6    7                                                       
CONECT    4    1    8                                                       
CONECT    5    2    8                                                       
CONECT    6    3    8                                                       
CONECT    7    1    2    3                                                  
CONECT    8    4    5    6                                                  
MASTER        0    0    0    0    0    0    0    0    8    0   18    0
END
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3D PDB for HMDB0257057 (Quinuclidine)

COMPND    HMDB0257057
HETATM    1  C1  UNL     1       0.114  -1.491  -0.063  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.792  -0.890  -1.107  1.00  0.00           C  
HETATM    3  N1  UNL     1      -0.875   0.542  -0.834  1.00  0.00           N  
HETATM    4  C3  UNL     1       0.414   1.148  -1.046  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.504   0.504  -0.209  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.809  -0.420   0.766  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.266   0.381   1.476  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.371   0.687   0.503  1.00  0.00           C  
HETATM    9  H1  UNL     1       0.867  -2.152  -0.555  1.00  0.00           H  
HETATM   10  H2  UNL     1      -0.467  -2.106   0.668  1.00  0.00           H  
HETATM   11  H3  UNL     1      -0.455  -1.037  -2.131  1.00  0.00           H  
HETATM   12  H4  UNL     1      -1.845  -1.271  -0.959  1.00  0.00           H  
HETATM   13  H5  UNL     1       0.407   2.211  -0.811  1.00  0.00           H  
HETATM   14  H6  UNL     1       0.674   0.986  -2.119  1.00  0.00           H  
HETATM   15  H7  UNL     1       2.109   1.232   0.346  1.00  0.00           H  
HETATM   16  H8  UNL     1       2.190  -0.093  -0.833  1.00  0.00           H  
HETATM   17  H9  UNL     1       1.500  -0.911   1.456  1.00  0.00           H  
HETATM   18  H10 UNL     1      -0.662  -0.192   2.348  1.00  0.00           H  
HETATM   19  H11 UNL     1       0.186   1.347   1.780  1.00  0.00           H  
HETATM   20  H12 UNL     1      -1.883   1.638   0.687  1.00  0.00           H  
HETATM   21  H13 UNL     1      -2.159  -0.113   0.637  1.00  0.00           H  
CONECT    1    2    6    9   10
CONECT    2    3   11   12
CONECT    3    4    8
CONECT    4    5   13   14
CONECT    5    6   15   16
CONECT    6    7   17
CONECT    7    8   18   19
CONECT    8   20   21
END
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SMILES for HMDB0257057 (Quinuclidine)

C1CN2CCC1CC2
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INCHI for HMDB0257057 (Quinuclidine)

InChI=1S/C7H13N/c1-4-8-5-2-7(1)3-6-8/h7H,1-6H2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1,4-EthanopiperidineChEBI
1,4-EthylenepiperidineChEBI
4-Azabicyclo[2.2.2]octaneChEBI
ChinuclidinChEBI
Chemical FormulaC7H13N
Average Molecular Weight111.188
Monoisotopic Molecular Weight111.104799423
IUPAC Name1-azabicyclo[2.2.2]octane
Traditional Namequinuclidine
CAS Registry NumberNot Available
SMILES
C1CN2CCC1CC2
InChI Identifier
InChI=1S/C7H13N/c1-4-8-5-2-7(1)3-6-8/h7H,1-6H2
InChI KeySBYHFKPVCBCYGV-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as quinuclidines. Quinuclidines are compounds containing a 1-azabicyclo[2.2.2]Octane moiety.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassQuinuclidines
Sub ClassNot Available
Direct ParentQuinuclidines
Alternative Parents
Substituents
  • Quinuclidine
  • Piperidine
  • Tertiary aliphatic amine
  • Tertiary amine
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Amine
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic 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
logP1.43ALOGPS
logP0.85ChemAxon
logS-0.15ALOGPS
pKa (Strongest Basic)10.9ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area3.24 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity34.95 m³·mol⁻¹ChemAxon
Polarizability13.24 ųChemAxon
Number of Rings2ChemAxon
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]+127.91730932474
DeepCCS[M-H]-125.76830932474
DeepCCS[M-2H]-161.73430932474
DeepCCS[M+Na]+136.50530932474
AllCCS[M+H]+121.432859911
AllCCS[M+H-H2O]+116.432859911
AllCCS[M+NH4]+126.032859911
AllCCS[M+Na]+127.332859911
AllCCS[M-H]-123.632859911
AllCCS[M+Na-2H]-125.732859911
AllCCS[M+HCOO]-128.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
QUINUCLIDINEC1CN2CCC1CC21278.8Standard polar33892256
QUINUCLIDINEC1CN2CCC1CC2954.2Standard non polar33892256
QUINUCLIDINEC1CN2CCC1CC2919.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Quinuclidine GC-MS (Non-derivatized) - 70eV, Positivesplash10-03di-0900000000-6bfcb6824e755982a91f2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Quinuclidine 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 - Quinuclidine 10V, Positive-QTOFsplash10-03di-0900000000-70dd095338c42fc72f9a2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinuclidine 20V, Positive-QTOFsplash10-03di-0900000000-70dd095338c42fc72f9a2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinuclidine 40V, Positive-QTOFsplash10-03di-0900000000-70dd095338c42fc72f9a2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinuclidine 10V, Negative-QTOFsplash10-03di-0900000000-5acf3368e84321c7c54b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinuclidine 20V, Negative-QTOFsplash10-03di-0900000000-5acf3368e84321c7c54b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinuclidine 40V, Negative-QTOFsplash10-03di-0900000000-5acf3368e84321c7c54b2016-08-03Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-27Wishart 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 ID7246
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkQuinuclidine
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID38420
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 ]