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Showing metabocard for Isonipecotic acid (HMDB0253664)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 12:27:58 UTC
Update Date2021-09-26 23:07:03 UTC
HMDB IDHMDB0253664
Secondary Accession NumbersNone
Metabolite Identification
Common NameIsonipecotic acid
Descriptionpiperidine-4-carboxylic acid belongs to the class of organic compounds known as piperidinecarboxylic acids. Piperidinecarboxylic acids are compounds containing a piperidine ring which bears a carboxylic acid group. piperidine-4-carboxylic acid is a very strong basic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Isonipecotic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Isonipecotic acid 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 HMDB0253664 (Isonipecotic acid)


  Mrv0541 05041407462D          

  9  9  0  0  0  0            999 V2000
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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 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
    0.7145    2.0625    0.0000 C   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
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  6  2  0  0  0  0
  9  6  1  0  0  0  0
M  END
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3D MOL for HMDB0253664 (Isonipecotic acid)

HMDB0253664
     RDKit          3D
Isonipecotic acid
 20 20  0  0  0  0  0  0  0  0999 V2000
    2.3779   -0.4576   -1.4075 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0370    0.4291   -0.5929 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0223    1.1362    0.0762 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5976    0.6825   -0.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2050   -0.2275   -1.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5654   -0.5668   -0.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9084    0.5442    0.2411 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1151    0.3376    1.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3218    0.5392    1.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9569    1.2580   -0.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3424    1.7514   -0.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3254   -1.1596   -1.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4160    0.3021   -2.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3229   -0.7075   -1.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4548   -1.5148   -0.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9327    0.5781    0.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4804    1.0092    2.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2359   -0.6985    1.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9972   -0.2497    1.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6582    1.4890    1.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  1  0
  3 10  1  0
  4 11  1  0
  5 12  1  0
  5 13  1  0
  6 14  1  0
  6 15  1  0
  7 16  1  0
  8 17  1  0
  8 18  1  0
  9 19  1  0
  9 20  1  0
M  END
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3D SDF for HMDB0253664 (Isonipecotic acid)


  Mrv0541 05041407462D          

  9  9  0  0  0  0            999 V2000
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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 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
    0.7145    2.0625    0.0000 C   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
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  6  2  0  0  0  0
  9  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253664

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C1CCNCC1

> <INCHI_IDENTIFIER>
InChI=1S/C6H11NO2/c8-6(9)5-1-3-7-4-2-5/h5,7H,1-4H2,(H,8,9)

> <INCHI_KEY>
SRJOCJYGOFTFLH-UHFFFAOYSA-N

> <FORMULA>
C6H11NO2

> <MOLECULAR_WEIGHT>
129.157

> <EXACT_MASS>
129.078978601

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
13.492817703106905

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
piperidine-4-carboxylic acid

> <ALOGPS_LOGP>
-2.44

> <JCHEM_LOGP>
-2.5920515688599934

> <ALOGPS_LOGS>
0.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.32815956302556

> <JCHEM_PKA_STRONGEST_BASIC>
10.432152053792441

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
33.075300000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.86e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isonipecotic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0253664 (Isonipecotic acid)

HMDB0253664
     RDKit          3D
Isonipecotic acid
 20 20  0  0  0  0  0  0  0  0999 V2000
    2.3779   -0.4576   -1.4075 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0370    0.4291   -0.5929 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0223    1.1362    0.0762 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5976    0.6825   -0.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2050   -0.2275   -1.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5654   -0.5668   -0.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9084    0.5442    0.2411 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1151    0.3376    1.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3218    0.5392    1.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9569    1.2580   -0.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3424    1.7514   -0.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3254   -1.1596   -1.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4160    0.3021   -2.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3229   -0.7075   -1.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4548   -1.5148   -0.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9327    0.5781    0.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4804    1.0092    2.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2359   -0.6985    1.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9972   -0.2497    1.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6582    1.4890    1.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  1  0
  3 10  1  0
  4 11  1  0
  5 12  1  0
  5 13  1  0
  6 14  1  0
  6 15  1  0
  7 16  1  0
  8 17  1  0
  8 18  1  0
  9 19  1  0
  9 20  1  0
M  END
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PDB for HMDB0253664 (Isonipecotic acid)

HEADER    PROTEIN                                 04-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   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  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    8  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    3    5                                                       
CONECT    2    4    5                                                       
CONECT    3    1    7                                                       
CONECT    4    2    7                                                       
CONECT    5    1    2    6                                                  
CONECT    6    5    8    9                                                  
CONECT    7    3    4                                                       
CONECT    8    6                                                            
CONECT    9    6                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0253664 (Isonipecotic acid)

COMPND    HMDB0253664
HETATM    1  O1  UNL     1       2.378  -0.458  -1.408  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.037   0.429  -0.593  1.00  0.00           C  
HETATM    3  O2  UNL     1       3.022   1.136   0.076  1.00  0.00           O  
HETATM    4  C2  UNL     1       0.598   0.683  -0.381  1.00  0.00           C  
HETATM    5  C3  UNL     1      -0.205  -0.227  -1.235  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.565  -0.567  -0.661  1.00  0.00           C  
HETATM    7  N1  UNL     1      -1.908   0.544   0.241  1.00  0.00           N  
HETATM    8  C5  UNL     1      -1.115   0.338   1.426  1.00  0.00           C  
HETATM    9  C6  UNL     1       0.322   0.539   1.095  1.00  0.00           C  
HETATM   10  H1  UNL     1       3.957   1.258  -0.264  1.00  0.00           H  
HETATM   11  H2  UNL     1       0.342   1.751  -0.637  1.00  0.00           H  
HETATM   12  H3  UNL     1       0.325  -1.160  -1.517  1.00  0.00           H  
HETATM   13  H4  UNL     1      -0.416   0.302  -2.209  1.00  0.00           H  
HETATM   14  H5  UNL     1      -2.323  -0.708  -1.437  1.00  0.00           H  
HETATM   15  H6  UNL     1      -1.455  -1.515  -0.107  1.00  0.00           H  
HETATM   16  H7  UNL     1      -2.933   0.578   0.423  1.00  0.00           H  
HETATM   17  H8  UNL     1      -1.480   1.009   2.243  1.00  0.00           H  
HETATM   18  H9  UNL     1      -1.236  -0.699   1.837  1.00  0.00           H  
HETATM   19  H10 UNL     1       0.997  -0.250   1.528  1.00  0.00           H  
HETATM   20  H11 UNL     1       0.658   1.489   1.580  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   10
CONECT    4    5    9   11
CONECT    5    6   12   13
CONECT    6    7   14   15
CONECT    7    8   16
CONECT    8    9   17   18
CONECT    9   19   20
END
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SMILES for HMDB0253664 (Isonipecotic acid)

OC(=O)C1CCNCC1
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INCHI for HMDB0253664 (Isonipecotic acid)

InChI=1S/C6H11NO2/c8-6(9)5-1-3-7-4-2-5/h5,7H,1-4H2,(H,8,9)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Piperidine-4-carboxylateGenerator
Piperidine-4-carboxylic acidChEMBL
ISONIPECOTateGenerator
4-Piperidinecarboxylic acidMeSH
Chemical FormulaC6H11NO2
Average Molecular Weight129.157
Monoisotopic Molecular Weight129.078978601
IUPAC Namepiperidine-4-carboxylic acid
Traditional Nameisonipecotic acid
CAS Registry NumberNot Available
SMILES
OC(=O)C1CCNCC1
InChI Identifier
InChI=1S/C6H11NO2/c8-6(9)5-1-3-7-4-2-5/h5,7H,1-4H2,(H,8,9)
InChI KeySRJOCJYGOFTFLH-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as piperidinecarboxylic acids. Piperidinecarboxylic acids are compounds containing a piperidine ring which bears a carboxylic acid group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPiperidines
Sub ClassPiperidinecarboxylic acids and derivatives
Direct ParentPiperidinecarboxylic acids
Alternative Parents
Substituents
  • Piperidinecarboxylic acid
  • Amino acid or derivatives
  • Amino acid
  • Carboxylic acid derivative
  • Carboxylic acid
  • Secondary aliphatic amine
  • Monocarboxylic acid or derivatives
  • Azacycle
  • Secondary amine
  • Amine
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Organic nitrogen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic 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
logP-2.4ALOGPS
logP-2.6ChemAxon
logS0.16ALOGPS
pKa (Strongest Acidic)4.33ChemAxon
pKa (Strongest Basic)10.43ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area49.33 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity33.08 m³·mol⁻¹ChemAxon
Polarizability13.49 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]+129.02830932474
DeepCCS[M-H]-126.63430932474
DeepCCS[M-2H]-162.44530932474
DeepCCS[M+Na]+137.44530932474
AllCCS[M+H]+127.032859911
AllCCS[M+H-H2O]+122.332859911
AllCCS[M+NH4]+131.432859911
AllCCS[M+Na]+132.632859911
AllCCS[M-H]-125.832859911
AllCCS[M+Na-2H]-128.032859911
AllCCS[M+HCOO]-130.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Isonipecotic acidOC(=O)C1CCNCC12145.1Standard polar33892256
Isonipecotic acidOC(=O)C1CCNCC11181.7Standard non polar33892256
Isonipecotic acidOC(=O)C1CCNCC11297.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Isonipecotic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)C1CCN([Si](C)(C)C)CC11437.1Semi standard non polar33892256
Isonipecotic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)C1CCN([Si](C)(C)C)CC11428.1Standard non polar33892256
Isonipecotic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)C1CCN([Si](C)(C)C)CC11736.8Standard polar33892256
Isonipecotic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1CCN([Si](C)(C)C(C)(C)C)CC11922.1Semi standard non polar33892256
Isonipecotic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1CCN([Si](C)(C)C(C)(C)C)CC11869.1Standard non polar33892256
Isonipecotic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1CCN([Si](C)(C)C(C)(C)C)CC12002.9Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Isonipecotic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-001l-9100000000-93323132957eefd8efbb2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isonipecotic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isonipecotic acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isonipecotic acid GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isonipecotic acid GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isonipecotic acid GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isonipecotic acid 10V, Positive-QTOFsplash10-001i-3900000000-e3592835988d692b57262021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isonipecotic acid 20V, Positive-QTOFsplash10-01q9-9500000000-cb23c02f59db81925b8f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isonipecotic acid 40V, Positive-QTOFsplash10-053u-9000000000-94202376a1a752eac3292021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isonipecotic acid 10V, Negative-QTOFsplash10-004i-0900000000-b487cd2a72f17977a8cd2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isonipecotic acid 20V, Negative-QTOFsplash10-004i-1900000000-2d756dd2055bbfc9042c2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isonipecotic acid 40V, Negative-QTOFsplash10-000x-9200000000-baee2a2e4bb84dd09c3a2021-10-12Wishart 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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3773
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 ]