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Showing metabocard for 8-Azabicyclo[3.2.1]octane (HMDB0247421)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 00:25:42 UTC
Update Date2021-09-26 22:57:06 UTC
HMDB IDHMDB0247421
Secondary Accession NumbersNone
Metabolite Identification
Common Name8-Azabicyclo[3.2.1]octane
Description8-Azabicyclo[3.2.1]octane belongs to the class of organic compounds known as tropane alkaloids. These are organic compounds containing the nitrogenous bicyclic alkaloid parent N-Methyl-8-azabicyclo[3.2.1]octane. Based on a literature review very few articles have been published on 8-Azabicyclo[3.2.1]octane. This compound has been identified in human blood as reported by (PMID: 31557052 ). 8-azabicyclo[3.2.1]octane is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 8-Azabicyclo[3.2.1]octane 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 HMDB0247421 (8-Azabicyclo[3.2.1]octane)


  Mrv1652309112102252D          

  8  9  0  0  0  0            999 V2000
    2.7880    0.6363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4300    1.3796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6257    1.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9807    1.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9807    0.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6257   -0.2905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4300   -0.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3940    0.6363    0.0000 N   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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
  6  8  1  0  0  0  0
  3  8  1  0  0  0  0
M  END
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3D MOL for HMDB0247421 (8-Azabicyclo[3.2.1]octane)

HMDB0247421
     RDKit          3D
8-Azabicyclo[3.2.1]octane
 21 22  0  0  0  0  0  0  0  0999 V2000
    1.6664    0.3278    0.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7972    1.3721   -0.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5284    0.9090   -0.7438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5286    0.6112    0.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1377   -0.7543    0.8138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2012   -1.2482   -0.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2183   -1.0776    0.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4259   -0.3862   -1.4238 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8495    0.5596    1.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6838    0.4140   -0.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5955    2.1973    0.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2930    1.9096   -1.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9575    1.6090   -1.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5297    0.5062   -0.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5932    1.3722    1.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0054   -1.4596    0.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6393   -0.7156    1.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3865   -2.2752   -0.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8521   -1.6378   -0.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3871   -1.6288    1.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4098   -0.6048   -1.7323 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
  6  8  1  0
  7  1  1  0
  8  3  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  3 13  1  0
  4 14  1  0
  4 15  1  0
  5 16  1  0
  5 17  1  0
  6 18  1  0
  7 19  1  0
  7 20  1  0
  8 21  1  0
M  END
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3D SDF for HMDB0247421 (8-Azabicyclo[3.2.1]octane)


  Mrv1652309112102252D          

  8  9  0  0  0  0            999 V2000
    2.7880    0.6363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4300    1.3796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6257    1.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9807    1.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9807    0.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6257   -0.2905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4300   -0.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3940    0.6363    0.0000 N   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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
  6  8  1  0  0  0  0
  3  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247421

> <DATABASE_NAME>
hmdb

> <SMILES>
C1CC2CCCC1N2

> <INCHI_IDENTIFIER>
InChI=1S/C7H13N/c1-2-6-4-5-7(3-1)8-6/h6-8H,1-5H2

> <INCHI_KEY>
DGGKXQQCVPAUEA-UHFFFAOYSA-N

> <FORMULA>
C7H13N

> <MOLECULAR_WEIGHT>
111.188

> <EXACT_MASS>
111.104799423

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
13.279682207968515

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-azabicyclo[3.2.1]octane

> <ALOGPS_LOGP>
1.41

> <JCHEM_LOGP>
1.1828192666666668

> <ALOGPS_LOGS>
-0.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
11.380370559338782

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
33.7168

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.97e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-azabicyclo[3.2.1]octane

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0247421 (8-Azabicyclo[3.2.1]octane)

HMDB0247421
     RDKit          3D
8-Azabicyclo[3.2.1]octane
 21 22  0  0  0  0  0  0  0  0999 V2000
    1.6664    0.3278    0.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7972    1.3721   -0.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5284    0.9090   -0.7438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5286    0.6112    0.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1377   -0.7543    0.8138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2012   -1.2482   -0.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2183   -1.0776    0.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4259   -0.3862   -1.4238 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8495    0.5596    1.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6838    0.4140   -0.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5955    2.1973    0.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2930    1.9096   -1.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9575    1.6090   -1.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5297    0.5062   -0.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5932    1.3722    1.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0054   -1.4596    0.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6393   -0.7156    1.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3865   -2.2752   -0.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8521   -1.6378   -0.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3871   -1.6288    1.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4098   -0.6048   -1.7323 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
  6  8  1  0
  7  1  1  0
  8  3  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  3 13  1  0
  4 14  1  0
  4 15  1  0
  5 16  1  0
  5 17  1  0
  6 18  1  0
  7 19  1  0
  7 20  1  0
  8 21  1  0
M  END
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PDB for HMDB0247421 (8-Azabicyclo[3.2.1]octane)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       5.204   1.188   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.536   2.575   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.035   2.918   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.831   1.958   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.831   0.418   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.035  -0.542   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.536  -0.200   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       2.602   1.188   0.000  0.00  0.00           N+0
CONECT    1    2    7                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6    1                                                       
CONECT    8    6    3                                                       
MASTER        0    0    0    0    0    0    0    0    8    0   18    0
END
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3D PDB for HMDB0247421 (8-Azabicyclo[3.2.1]octane)

COMPND    HMDB0247421
HETATM    1  C1  UNL     1       1.666   0.328   0.333  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.797   1.372  -0.244  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.528   0.909  -0.744  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.529   0.611   0.327  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.138  -0.754   0.814  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.201  -1.248  -0.253  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.218  -1.078   0.166  1.00  0.00           C  
HETATM    8  N1  UNL     1      -0.426  -0.386  -1.424  1.00  0.00           N  
HETATM    9  H1  UNL     1       1.850   0.560   1.412  1.00  0.00           H  
HETATM   10  H2  UNL     1       2.684   0.414  -0.151  1.00  0.00           H  
HETATM   11  H3  UNL     1       0.596   2.197   0.501  1.00  0.00           H  
HETATM   12  H4  UNL     1       1.293   1.910  -1.106  1.00  0.00           H  
HETATM   13  H5  UNL     1      -0.958   1.609  -1.483  1.00  0.00           H  
HETATM   14  H6  UNL     1      -2.530   0.506  -0.159  1.00  0.00           H  
HETATM   15  H7  UNL     1      -1.593   1.372   1.112  1.00  0.00           H  
HETATM   16  H8  UNL     1      -2.005  -1.460   0.850  1.00  0.00           H  
HETATM   17  H9  UNL     1      -0.639  -0.716   1.813  1.00  0.00           H  
HETATM   18  H10 UNL     1      -0.387  -2.275  -0.579  1.00  0.00           H  
HETATM   19  H11 UNL     1       1.852  -1.638  -0.582  1.00  0.00           H  
HETATM   20  H12 UNL     1       1.387  -1.629   1.128  1.00  0.00           H  
HETATM   21  H13 UNL     1      -1.410  -0.605  -1.732  1.00  0.00           H  
CONECT    1    2    7    9   10
CONECT    2    3   11   12
CONECT    3    4    8   13
CONECT    4    5   14   15
CONECT    5    6   16   17
CONECT    6    7    8   18
CONECT    7   19   20
CONECT    8   21
END
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SMILES for HMDB0247421 (8-Azabicyclo[3.2.1]octane)

C1CC2CCCC1N2
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INCHI for HMDB0247421 (8-Azabicyclo[3.2.1]octane)

InChI=1S/C7H13N/c1-2-6-4-5-7(3-1)8-6/h6-8H,1-5H2
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Synonyms
ValueSource
8-Azabicyclo(3.2.1)octaneHMDB
Chemical FormulaC7H13N
Average Molecular Weight111.188
Monoisotopic Molecular Weight111.104799423
IUPAC Name8-azabicyclo[3.2.1]octane
Traditional Name8-azabicyclo[3.2.1]octane
CAS Registry NumberNot Available
SMILES
C1CC2CCCC1N2
InChI Identifier
InChI=1S/C7H13N/c1-2-6-4-5-7(3-1)8-6/h6-8H,1-5H2
InChI KeyDGGKXQQCVPAUEA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as tropane alkaloids. These are organic compounds containing the nitrogenous bicyclic alkaloid parent N-Methyl-8-azabicyclo[3.2.1]Octane.
KingdomOrganic compounds
Super ClassAlkaloids and derivatives
ClassTropane alkaloids
Sub ClassNot Available
Direct ParentTropane alkaloids
Alternative Parents
Substituents
  • Tropane alkaloid
  • Piperidine
  • Pyrrolidine
  • Azacycle
  • Organoheterocyclic compound
  • Secondary amine
  • Secondary aliphatic amine
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Amine
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
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
logP1.41ALOGPS
logP1.18ChemAxon
logS-0.57ALOGPS
pKa (Strongest Basic)11.38ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area12.03 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity33.72 m³·mol⁻¹ChemAxon
Polarizability13.28 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]+132.86930932474
DeepCCS[M-H]-130.74630932474
DeepCCS[M-2H]-166.37130932474
DeepCCS[M+Na]+140.98430932474
AllCCS[M+H]+125.432859911
AllCCS[M+H-H2O]+120.632859911
AllCCS[M+NH4]+130.032859911
AllCCS[M+Na]+131.332859911
AllCCS[M-H]-121.332859911
AllCCS[M+Na-2H]-123.332859911
AllCCS[M+HCOO]-125.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
8-Azabicyclo[3.2.1]octaneC1CC2CCCC1N21230.7Standard polar33892256
8-Azabicyclo[3.2.1]octaneC1CC2CCCC1N2966.6Standard non polar33892256
8-Azabicyclo[3.2.1]octaneC1CC2CCCC1N21044.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
8-Azabicyclo[3.2.1]octane,1TMS,isomer #1C[Si](C)(C)N1C2CCCC1CC21152.0Semi standard non polar33892256
8-Azabicyclo[3.2.1]octane,1TMS,isomer #1C[Si](C)(C)N1C2CCCC1CC21180.8Standard non polar33892256
8-Azabicyclo[3.2.1]octane,1TMS,isomer #1C[Si](C)(C)N1C2CCCC1CC21658.1Standard polar33892256
8-Azabicyclo[3.2.1]octane,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1C2CCCC1CC21392.5Semi standard non polar33892256
8-Azabicyclo[3.2.1]octane,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1C2CCCC1CC21403.1Standard non polar33892256
8-Azabicyclo[3.2.1]octane,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1C2CCCC1CC21868.7Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 8-Azabicyclo[3.2.1]octane GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-9100000000-63ea027bd57bc30a5aea2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 8-Azabicyclo[3.2.1]octane 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 - 8-Azabicyclo[3.2.1]octane 10V, Positive-QTOFsplash10-03di-0900000000-8fa98a2c65a610d332be2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Azabicyclo[3.2.1]octane 20V, Positive-QTOFsplash10-03di-1900000000-ade7a9fb6607993b16662021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Azabicyclo[3.2.1]octane 40V, Positive-QTOFsplash10-01q9-9300000000-36ecb7afbb36ea72506b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Azabicyclo[3.2.1]octane 10V, Negative-QTOFsplash10-03di-0900000000-b1f960dacdc9e6bb60662021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Azabicyclo[3.2.1]octane 20V, Negative-QTOFsplash10-0bt9-0900000000-b9efea9ea9b6876c87052021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Azabicyclo[3.2.1]octane 40V, Negative-QTOFsplash10-0bt9-1900000000-342b23f0efc34342fcb72021-10-12Wishart 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 NMR13C NMR Spectrum (1D, 300 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, 400 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, 500 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, 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 NMR1H NMR Spectrum (1D, 800 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 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 IDC00025551
Chemspider ID119874
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound136097
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 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 ]