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Showing metabocard for Tropane (HMDB0259295)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 21:48:51 UTC
Update Date2021-09-26 23:16:44 UTC
HMDB IDHMDB0259295
Secondary Accession NumbersNone
Metabolite Identification
Common NameTropane
Description8-methyl-8-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-methyl-8-azabicyclo[3.2.1]octane. This compound has been identified in human blood as reported by (PMID: 31557052 ). Tropane is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Tropane 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 HMDB0259295 (Tropane)


  Mrv1652309112123492D          

  9 10  0  0  0  0            999 V2000
   -0.2175    0.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6075    0.8158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8393   -0.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6436    0.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0015    0.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6436    1.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8393    1.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1942    1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1942    0.4033    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  3  9  1  0  0  0  0
M  END
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3D MOL for HMDB0259295 (Tropane)

HMDB0259295
     RDKit          3D
Tropane
 24 25  0  0  0  0  0  0  0  0999 V2000
    1.9909    0.0760    1.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6756   -0.2682    0.7297 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5848   -0.7249   -0.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6654   -1.5365   -0.7676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6184   -1.2101    0.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6621    0.2974    0.5348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2741    0.8109    0.7660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1257    1.6352   -0.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5692    0.5554   -1.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3156   -0.6693    1.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9713    1.0684    1.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6686   -0.0065    0.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5025   -1.2939   -0.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1835   -1.4687   -1.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3759   -2.6122   -0.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6083   -1.6461    0.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1380   -1.6012    1.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1108    0.6962   -0.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3190    0.5843    1.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2262    1.3993    1.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9303    2.3371   -0.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7462    2.1941   -0.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0337    0.5617   -2.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6270    0.8215   -1.6978 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
  8  9  1  0
  7  2  1  0
  9  3  1  0
  1 10  1  0
  1 11  1  0
  1 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
  6 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
  9 24  1  0
M  END
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3D SDF for HMDB0259295 (Tropane)


  Mrv1652309112123492D          

  9 10  0  0  0  0            999 V2000
   -0.2175    0.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6075    0.8158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8393   -0.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6436    0.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0015    0.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6436    1.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8393    1.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1942    1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1942    0.4033    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  3  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259295

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1C2CCC1CCC2

> <INCHI_IDENTIFIER>
InChI=1S/C8H15N/c1-9-7-3-2-4-8(9)6-5-7/h7-8H,2-6H2,1H3

> <INCHI_KEY>
XLRPYZSEQKXZAA-UHFFFAOYSA-N

> <FORMULA>
C8H15N

> <MOLECULAR_WEIGHT>
125.215

> <EXACT_MASS>
125.120449487

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
15.225994671720116

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-methyl-8-azabicyclo[3.2.1]octane

> <ALOGPS_LOGP>
2.19

> <JCHEM_LOGP>
1.565867204

> <ALOGPS_LOGS>
-0.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.445683585760786

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
39.0115

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.21e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tropane

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0259295 (Tropane)

HMDB0259295
     RDKit          3D
Tropane
 24 25  0  0  0  0  0  0  0  0999 V2000
    1.9909    0.0760    1.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6756   -0.2682    0.7297 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5848   -0.7249   -0.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6654   -1.5365   -0.7676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6184   -1.2101    0.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6621    0.2974    0.5348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2741    0.8109    0.7660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1257    1.6352   -0.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5692    0.5554   -1.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3156   -0.6693    1.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9713    1.0684    1.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6686   -0.0065    0.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5025   -1.2939   -0.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1835   -1.4687   -1.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3759   -2.6122   -0.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6083   -1.6461    0.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1380   -1.6012    1.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1108    0.6962   -0.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3190    0.5843    1.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2262    1.3993    1.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9303    2.3371   -0.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7462    2.1941   -0.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0337    0.5617   -2.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6270    0.8215   -1.6978 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
  8  9  1  0
  7  2  1  0
  9  3  1  0
  1 10  1  0
  1 11  1  0
  1 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
  6 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
  9 24  1  0
M  END
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PDB for HMDB0259295 (Tropane)

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      -0.406   1.523   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       1.134   1.523   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       1.567  -0.207   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.068   0.135   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.736   1.523   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.068   2.910   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.567   3.253   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.363   2.293   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.363   0.753   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    2    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8    3                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   20    0
END
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3D PDB for HMDB0259295 (Tropane)

COMPND    HMDB0259295
HETATM    1  C1  UNL     1       1.991   0.076   1.134  1.00  0.00           C  
HETATM    2  N1  UNL     1       0.676  -0.268   0.730  1.00  0.00           N  
HETATM    3  C2  UNL     1       0.585  -0.725  -0.652  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.665  -1.536  -0.768  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.618  -1.210   0.379  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.662   0.297   0.535  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.274   0.811   0.766  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.126   1.635  -0.449  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.569   0.555  -1.412  1.00  0.00           C  
HETATM   10  H1  UNL     1       2.316  -0.669   1.911  1.00  0.00           H  
HETATM   11  H2  UNL     1       1.971   1.068   1.614  1.00  0.00           H  
HETATM   12  H3  UNL     1       2.669  -0.007   0.276  1.00  0.00           H  
HETATM   13  H4  UNL     1       1.502  -1.294  -0.926  1.00  0.00           H  
HETATM   14  H5  UNL     1      -1.183  -1.469  -1.717  1.00  0.00           H  
HETATM   15  H6  UNL     1      -0.376  -2.612  -0.619  1.00  0.00           H  
HETATM   16  H7  UNL     1      -2.608  -1.646   0.228  1.00  0.00           H  
HETATM   17  H8  UNL     1      -1.138  -1.601   1.306  1.00  0.00           H  
HETATM   18  H9  UNL     1      -2.111   0.696  -0.404  1.00  0.00           H  
HETATM   19  H10 UNL     1      -2.319   0.584   1.376  1.00  0.00           H  
HETATM   20  H11 UNL     1      -0.226   1.399   1.703  1.00  0.00           H  
HETATM   21  H12 UNL     1       0.930   2.337  -0.181  1.00  0.00           H  
HETATM   22  H13 UNL     1      -0.746   2.194  -0.816  1.00  0.00           H  
HETATM   23  H14 UNL     1      -0.034   0.562  -2.319  1.00  0.00           H  
HETATM   24  H15 UNL     1       1.627   0.822  -1.698  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3    7
CONECT    3    4    9   13
CONECT    4    5   14   15
CONECT    5    6   16   17
CONECT    6    7   18   19
CONECT    7    8   20
CONECT    8    9   21   22
CONECT    9   23   24
END
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SMILES for HMDB0259295 (Tropane)

CN1C2CCC1CCC2
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INCHI for HMDB0259295 (Tropane)

InChI=1S/C8H15N/c1-9-7-3-2-4-8(9)6-5-7/h7-8H,2-6H2,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC8H15N
Average Molecular Weight125.215
Monoisotopic Molecular Weight125.120449487
IUPAC Name8-methyl-8-azabicyclo[3.2.1]octane
Traditional Nametropane
CAS Registry NumberNot Available
SMILES
CN1C2CCC1CCC2
InChI Identifier
InChI=1S/C8H15N/c1-9-7-3-2-4-8(9)6-5-7/h7-8H,2-6H2,1H3
InChI KeyXLRPYZSEQKXZAA-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
  • N-alkylpyrrolidine
  • Piperidine
  • Pyrrolidine
  • Tertiary aliphatic amine
  • Tertiary amine
  • Azacycle
  • Organoheterocyclic compound
  • 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
logP2.19ALOGPS
logP1.57ChemAxon
logS-0.59ALOGPS
pKa (Strongest Basic)10.45ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area3.24 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity39.01 m³·mol⁻¹ChemAxon
Polarizability15.23 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]+127.66530932474
DeepCCS[M-H]-125.530932474
DeepCCS[M-2H]-161.21730932474
DeepCCS[M+Na]+136.1230932474
AllCCS[M+H]+129.132859911
AllCCS[M+H-H2O]+124.432859911
AllCCS[M+NH4]+133.532859911
AllCCS[M+Na]+134.832859911
AllCCS[M-H]-128.132859911
AllCCS[M+Na-2H]-129.932859911
AllCCS[M+HCOO]-131.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
TropaneCN1C2CCC1CCC21116.0Standard polar33892256
TropaneCN1C2CCC1CCC2997.7Standard non polar33892256
TropaneCN1C2CCC1CCC2987.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Tropane GC-MS (Non-derivatized) - 70eV, Positivesplash10-000t-9200000000-641b653cd4a9ffa352732021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tropane GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart 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 NMR1H NMR Spectrum (1D, 400 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 NMR13C NMR Spectrum (1D, 500 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, 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 NMR13C NMR Spectrum (1D, 800 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 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 ID71369
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound79037
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 ]