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Showing metabocard for Dihydroxybenzylamine (HMDB0251340)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 08:40:40 UTC
Update Date2021-09-26 23:03:18 UTC
HMDB IDHMDB0251340
Secondary Accession NumbersNone
Metabolite Identification
Common NameDihydroxybenzylamine
DescriptionN-hydroxy-1-phenylmethanehydroxylamine belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. Based on a literature review very few articles have been published on N-hydroxy-1-phenylmethanehydroxylamine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Dihydroxybenzylamine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Dihydroxybenzylamine 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 HMDB0251340 (Dihydroxybenzylamine)


  Mrv1652309112110402D          

 10 10  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
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
    1.4289    0.8250    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    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
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3D MOL for HMDB0251340 (Dihydroxybenzylamine)

HMDB0251340
     RDKit          3D
Dihydroxybenzylamine
 19 19  0  0  0  0  0  0  0  0999 V2000
    3.3609   -0.0029   -0.8545 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1254    0.4583   -0.5338 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1673    1.0741    0.6803 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695   -0.7122   -0.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1199   -0.3035   -0.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0657   -1.3017    0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3724   -0.9864    0.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8086    0.3189    0.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8821    1.3135    0.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5534    1.0001   -0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9918    0.6940   -1.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6195    0.4892    1.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6352   -1.4135    0.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2796   -1.2458   -1.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7247   -2.3409   -0.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0778   -1.7889    0.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8254    0.6007    0.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1887    2.3613    0.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1698    1.7858   -0.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  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  5  1  0
  1 11  1  0
  3 12  1  0
  4 13  1  0
  4 14  1  0
  6 15  1  0
  7 16  1  0
  8 17  1  0
  9 18  1  0
 10 19  1  0
M  END
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3D SDF for HMDB0251340 (Dihydroxybenzylamine)


  Mrv1652309112110402D          

 10 10  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
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
    1.4289    0.8250    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    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251340

> <DATABASE_NAME>
hmdb

> <SMILES>
ON(O)CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H9NO2/c9-8(10)6-7-4-2-1-3-5-7/h1-5,9-10H,6H2

> <INCHI_KEY>
RPUFERHPLAVBJN-UHFFFAOYSA-N

> <FORMULA>
C7H9NO2

> <MOLECULAR_WEIGHT>
139.154

> <EXACT_MASS>
139.063328534

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
14.011304024323161

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-hydroxy-1-phenylmethanehydroxylamine

> <ALOGPS_LOGP>
0.68

> <JCHEM_LOGP>
0.47850101200000034

> <ALOGPS_LOGS>
-0.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.349005463464565

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5144744901771743

> <JCHEM_POLAR_SURFACE_AREA>
43.7

> <JCHEM_REFRACTIVITY>
38.4394

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.25e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-hydroxy-1-phenylmethanehydroxylamine

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0251340 (Dihydroxybenzylamine)

HMDB0251340
     RDKit          3D
Dihydroxybenzylamine
 19 19  0  0  0  0  0  0  0  0999 V2000
    3.3609   -0.0029   -0.8545 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1254    0.4583   -0.5338 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1673    1.0741    0.6803 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695   -0.7122   -0.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1199   -0.3035   -0.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0657   -1.3017    0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3724   -0.9864    0.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8086    0.3189    0.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8821    1.3135    0.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5534    1.0001   -0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9918    0.6940   -1.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6195    0.4892    1.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6352   -1.4135    0.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2796   -1.2458   -1.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7247   -2.3409   -0.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0778   -1.7889    0.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8254    0.6007    0.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1887    2.3613    0.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1698    1.7858   -0.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  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  5  1  0
  1 11  1  0
  3 12  1  0
  4 13  1  0
  4 14  1  0
  6 15  1  0
  7 16  1  0
  8 17  1  0
  9 18  1  0
 10 19  1  0
M  END
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PDB for HMDB0251340 (Dihydroxybenzylamine)

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       1.334  -0.770   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   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       2.667   4.620   0.000  0.00  0.00           N+0
HETATM    9  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0251340 (Dihydroxybenzylamine)

COMPND    HMDB0251340
HETATM    1  O1  UNL     1       3.361  -0.003  -0.855  1.00  0.00           O  
HETATM    2  N1  UNL     1       2.125   0.458  -0.534  1.00  0.00           N  
HETATM    3  O2  UNL     1       2.167   1.074   0.680  1.00  0.00           O  
HETATM    4  C1  UNL     1       1.270  -0.712  -0.499  1.00  0.00           C  
HETATM    5  C2  UNL     1      -0.120  -0.304  -0.170  1.00  0.00           C  
HETATM    6  C3  UNL     1      -1.066  -1.302   0.065  1.00  0.00           C  
HETATM    7  C4  UNL     1      -2.372  -0.986   0.372  1.00  0.00           C  
HETATM    8  C5  UNL     1      -2.809   0.319   0.461  1.00  0.00           C  
HETATM    9  C6  UNL     1      -1.882   1.313   0.229  1.00  0.00           C  
HETATM   10  C7  UNL     1      -0.553   1.000  -0.082  1.00  0.00           C  
HETATM   11  H1  UNL     1       3.992   0.694  -1.101  1.00  0.00           H  
HETATM   12  H2  UNL     1       2.619   0.489   1.318  1.00  0.00           H  
HETATM   13  H3  UNL     1       1.635  -1.414   0.301  1.00  0.00           H  
HETATM   14  H4  UNL     1       1.280  -1.246  -1.455  1.00  0.00           H  
HETATM   15  H5  UNL     1      -0.725  -2.341  -0.004  1.00  0.00           H  
HETATM   16  H6  UNL     1      -3.078  -1.789   0.548  1.00  0.00           H  
HETATM   17  H7  UNL     1      -3.825   0.601   0.699  1.00  0.00           H  
HETATM   18  H8  UNL     1      -2.189   2.361   0.290  1.00  0.00           H  
HETATM   19  H9  UNL     1       0.170   1.786  -0.265  1.00  0.00           H  
CONECT    1    2   11
CONECT    2    3    4
CONECT    3   12
CONECT    4    5   13   14
CONECT    5    6    6   10
CONECT    6    7   15
CONECT    7    8    8   16
CONECT    8    9   17
CONECT    9   10   10   18
CONECT   10   19
END
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SMILES for HMDB0251340 (Dihydroxybenzylamine)

ON(O)CC1=CC=CC=C1
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INCHI for HMDB0251340 (Dihydroxybenzylamine)

InChI=1S/C7H9NO2/c9-8(10)6-7-4-2-1-3-5-7/h1-5,9-10H,6H2
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View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC7H9NO2
Average Molecular Weight139.154
Monoisotopic Molecular Weight139.063328534
IUPAC NameN-hydroxy-1-phenylmethanehydroxylamine
Traditional NameN-hydroxy-1-phenylmethanehydroxylamine
CAS Registry NumberNot Available
SMILES
ON(O)CC1=CC=CC=C1
InChI Identifier
InChI=1S/C7H9NO2/c9-8(10)6-7-4-2-1-3-5-7/h1-5,9-10H,6H2
InChI KeyRPUFERHPLAVBJN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives
Alternative Parents
Substituents
  • Monocyclic benzene moiety
  • N-organohydroxylamine
  • Organic nitrogen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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
logP0.68ALOGPS
logP0.48ChemAxon
logS-0.79ALOGPS
pKa (Strongest Acidic)15.35ChemAxon
pKa (Strongest Basic)-2.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area43.7 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity38.44 m³·mol⁻¹ChemAxon
Polarizability14.01 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]+125.18230932474
DeepCCS[M-H]-122.06930932474
DeepCCS[M-2H]-158.97130932474
DeepCCS[M+Na]+134.01330932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
DihydroxybenzylamineON(O)CC1=CC=CC=C12014.4Standard polar33892256
DihydroxybenzylamineON(O)CC1=CC=CC=C11343.8Standard non polar33892256
DihydroxybenzylamineON(O)CC1=CC=CC=C11366.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Dihydroxybenzylamine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-128cbe86010142d077aa2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dihydroxybenzylamine 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 - Dihydroxybenzylamine 10V, Positive-QTOFsplash10-0006-9300000000-cf75ca91dd80abd6f5a12021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydroxybenzylamine 20V, Positive-QTOFsplash10-0006-9000000000-f5589b529a33f0a722fe2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydroxybenzylamine 40V, Positive-QTOFsplash10-0006-9000000000-309e5442e9bdceacb8872021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydroxybenzylamine 10V, Negative-QTOFsplash10-0fml-7900000000-b4cc6428add46c8e5b6c2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydroxybenzylamine 20V, Negative-QTOFsplash10-0006-9000000000-b03be68a369138ac692b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydroxybenzylamine 40V, Negative-QTOFsplash10-0002-9200000000-eed942e85b540de4d0f92021-10-12Wishart 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 NMR1H NMR Spectrum (1D, 1000 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, 200 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 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 NMR1H NMR Spectrum (1D, 400 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 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 NMR1H NMR Spectrum (1D, 600 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 NMR13C NMR Spectrum (1D, 700 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, 800 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, 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 IDNot Available
Chemspider ID15648722
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound21652519
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 ]