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Showing metabocard for Nicotyrine (HMDB0255591)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 15:20:55 UTC
Update Date2021-09-26 23:10:33 UTC
HMDB IDHMDB0255591
Secondary Accession NumbersNone
Metabolite Identification
Common NameNicotyrine
DescriptionNicotyrine, also known as beta-nicotyrine, belongs to the class of organic compounds known as pyridines and derivatives. Pyridines and derivatives are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms. Based on a literature review a significant number of articles have been published on Nicotyrine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Nicotyrine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Nicotyrine 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 HMDB0255591 (Nicotyrine)


  Mrv1533004241518322D          

 12 13  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376   -1.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3507   -2.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1353   -1.7646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3068   -0.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6937   -0.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9091   -0.6605    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
M  END
Download

3D MOL for HMDB0255591 (Nicotyrine)

HMDB0255591
     RDKit          3D
Nicotyrine
 22 23  0  0  0  0  0  0  0  0999 V2000
   -1.5990   -1.7208   -0.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6348   -0.3114   -0.1052 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8155    0.3834   -0.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5686    1.7006    0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2011    1.7611    0.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6173    0.5083    0.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8239    0.2337    0.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3906   -0.9867    0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7868   -1.0991    0.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5911   -0.0277    0.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0191    1.1772    0.6190 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6878    1.3028    0.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0637   -1.9487   -1.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3196   -2.3261    0.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6550   -2.0667   -0.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8209    0.0040   -0.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2849    2.5192    0.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6712    2.6941    0.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8279   -1.8608   -0.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2231   -2.0858    0.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6616   -0.1415    0.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2396    2.2911    0.6424 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
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  6  2  1  0
 12  7  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  4 17  1  0
  5 18  1  0
  8 19  1  0
  9 20  1  0
 10 21  1  0
 12 22  1  0
M  END
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3D SDF for HMDB0255591 (Nicotyrine)


  Mrv1533004241518322D          

 12 13  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376   -1.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3507   -2.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1353   -1.7646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3068   -0.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6937   -0.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9091   -0.6605    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255591

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1C=CC=C1C1=CN=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H10N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2-8H,1H3

> <INCHI_KEY>
RYFOJXFXERAMLS-UHFFFAOYSA-N

> <FORMULA>
C10H10N2

> <MOLECULAR_WEIGHT>
158.204

> <EXACT_MASS>
158.08439833

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
17.439235626654455

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(1-methyl-1H-pyrrol-2-yl)pyridine

> <ALOGPS_LOGP>
1.90

> <JCHEM_LOGP>
1.6263600530000002

> <ALOGPS_LOGS>
-2.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.5361650454837985

> <JCHEM_POLAR_SURFACE_AREA>
17.82

> <JCHEM_REFRACTIVITY>
48.5703

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.57e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α-nicotyrine

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0255591 (Nicotyrine)

HMDB0255591
     RDKit          3D
Nicotyrine
 22 23  0  0  0  0  0  0  0  0999 V2000
   -1.5990   -1.7208   -0.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6348   -0.3114   -0.1052 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8155    0.3834   -0.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5686    1.7006    0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2011    1.7611    0.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6173    0.5083    0.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8239    0.2337    0.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3906   -0.9867    0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7868   -1.0991    0.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5911   -0.0277    0.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0191    1.1772    0.6190 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6878    1.3028    0.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0637   -1.9487   -1.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3196   -2.3261    0.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6550   -2.0667   -0.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8209    0.0040   -0.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2849    2.5192    0.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6712    2.6941    0.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8279   -1.8608   -0.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2231   -2.0858    0.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6616   -0.1415    0.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2396    2.2911    0.6424 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
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  6  2  1  0
 12  7  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  4 17  1  0
  5 18  1  0
  8 19  1  0
  9 20  1  0
 10 21  1  0
 12 22  1  0
M  END
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PDB for HMDB0255591 (Nicotyrine)

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       2.580  -3.215   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.104  -4.680   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.564  -4.680   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.088  -3.215   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.377  -2.739   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.521  -3.770   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -3.986  -3.294   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -4.306  -1.788   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.162  -0.757   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.697  -1.233   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    2    7                                                  
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    7                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   26    0
END
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3D PDB for HMDB0255591 (Nicotyrine)

COMPND    HMDB0255591
HETATM    1  C1  UNL     1      -1.599  -1.721  -0.381  1.00  0.00           C  
HETATM    2  N1  UNL     1      -1.635  -0.311  -0.105  1.00  0.00           N  
HETATM    3  C2  UNL     1      -2.815   0.383  -0.094  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.569   1.701   0.189  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.201   1.761   0.344  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.617   0.508   0.162  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.824   0.234   0.256  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.391  -0.987   0.102  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.787  -1.099   0.212  1.00  0.00           C  
HETATM   10  C9  UNL     1       3.591  -0.028   0.468  1.00  0.00           C  
HETATM   11  N2  UNL     1       3.019   1.177   0.619  1.00  0.00           N  
HETATM   12  C10 UNL     1       1.688   1.303   0.517  1.00  0.00           C  
HETATM   13  H1  UNL     1      -1.064  -1.949  -1.335  1.00  0.00           H  
HETATM   14  H2  UNL     1      -1.320  -2.326   0.478  1.00  0.00           H  
HETATM   15  H3  UNL     1      -2.655  -2.067  -0.645  1.00  0.00           H  
HETATM   16  H4  UNL     1      -3.821   0.004  -0.274  1.00  0.00           H  
HETATM   17  H5  UNL     1      -3.285   2.519   0.273  1.00  0.00           H  
HETATM   18  H6  UNL     1      -0.671   2.694   0.583  1.00  0.00           H  
HETATM   19  H7  UNL     1       0.828  -1.861  -0.095  1.00  0.00           H  
HETATM   20  H8  UNL     1       3.223  -2.086   0.085  1.00  0.00           H  
HETATM   21  H9  UNL     1       4.662  -0.142   0.548  1.00  0.00           H  
HETATM   22  H10 UNL     1       1.240   2.291   0.642  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3    6
CONECT    3    4    4   16
CONECT    4    5   17
CONECT    5    6    6   18
CONECT    6    7
CONECT    7    8    8   12
CONECT    8    9   19
CONECT    9   10   10   20
CONECT   10   11   21
CONECT   11   12   12
CONECT   12   22
END
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SMILES for HMDB0255591 (Nicotyrine)

CN1C=CC=C1C1=CN=CC=C1
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INCHI for HMDB0255591 (Nicotyrine)

InChI=1S/C10H10N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2-8H,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
beta-NicotyrineKegg
b-NicotyrineGenerator
Β-nicotyrineGenerator
2-(1-Methyl-2-pyrryl)pyridineMeSH
alpha-NicotyrineMeSH
Chemical FormulaC10H10N2
Average Molecular Weight158.204
Monoisotopic Molecular Weight158.08439833
IUPAC Name3-(1-methyl-1H-pyrrol-2-yl)pyridine
Traditional Nameα-nicotyrine
CAS Registry NumberNot Available
SMILES
CN1C=CC=C1C1=CN=CC=C1
InChI Identifier
InChI=1S/C10H10N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2-8H,1H3
InChI KeyRYFOJXFXERAMLS-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyridines and derivatives. Pyridines and derivatives are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassNot Available
Direct ParentPyridines and derivatives
Alternative Parents
Substituents
  • Substituted pyrrole
  • Pyridine
  • N-methylpyrrole
  • Heteroaromatic compound
  • Pyrrole
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • 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
logP1.9ALOGPS
logP1.63ChemAxon
logS-2ALOGPS
pKa (Strongest Basic)4.54ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.82 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity48.57 m³·mol⁻¹ChemAxon
Polarizability17.44 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]+131.09130932474
DeepCCS[M-H]-128.18930932474
DeepCCS[M-2H]-164.87630932474
DeepCCS[M+Na]+140.31930932474
AllCCS[M+H]+130.732859911
AllCCS[M+H-H2O]+125.932859911
AllCCS[M+NH4]+135.332859911
AllCCS[M+Na]+136.632859911
AllCCS[M-H]-133.932859911
AllCCS[M+Na-2H]-134.532859911
AllCCS[M+HCOO]-135.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
NicotyrineCN1C=CC=C1C1=CN=CC=C12370.9Standard polar33892256
NicotyrineCN1C=CC=C1C1=CN=CC=C11450.0Standard non polar33892256
NicotyrineCN1C=CC=C1C1=CN=CC=C11509.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Nicotyrine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-0900000000-1293002e99cd06232e082021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Nicotyrine 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 - Nicotyrine 10V, Positive-QTOFsplash10-0a4i-0900000000-e1916fa8ac72dd196fdb2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nicotyrine 20V, Positive-QTOFsplash10-0a4i-0900000000-2e5ec6d2c9126aeeba3a2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nicotyrine 40V, Positive-QTOFsplash10-0ugr-9700000000-52f30f298836ea4d4b012019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nicotyrine 10V, Negative-QTOFsplash10-0a4i-0900000000-53afc77425c79093c1792019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nicotyrine 20V, Negative-QTOFsplash10-0a4i-0900000000-aab217b1f7e87db55a252019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nicotyrine 40V, Negative-QTOFsplash10-0ue9-4900000000-7eaddf517a500186a3b82019-02-23Wishart 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 IDC00002058
Chemspider ID9831
KEGG Compound IDC10161
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNicotyrine
METLIN IDNot Available
PubChem Compound10249
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 ]