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Showing metabocard for Pyrazine diazohydroxide (HMDB0256945)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 17:34:52 UTC
Update Date2021-09-26 23:12:58 UTC
HMDB IDHMDB0256945
Secondary Accession NumbersNone
Metabolite Identification
Common NamePyrazine diazohydroxide
DescriptionPyrazine diazohydroxide, also known as PZDH CPD, belongs to the class of organic compounds known as pyrazines. Pyrazines are compounds containing a pyrazine ring, which is a six-member aromatic heterocycle, that consists of two nitrogen atoms (at positions 1 and 4) and four carbon atoms. Based on a literature review a significant number of articles have been published on Pyrazine diazohydroxide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Pyrazine diazohydroxide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Pyrazine diazohydroxide 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 HMDB0256945 (Pyrazine diazohydroxide)


  Mrv1652309112119352D          

  9  9  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 N   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 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   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
  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  2  0  0  0  0
M  END
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3D MOL for HMDB0256945 (Pyrazine diazohydroxide)

HMDB0256945
     RDKit          3D
Pyrazine diazohydroxide
 13 13  0  0  0  0  0  0  0  0999 V2000
    2.3626   -1.7198    0.4496 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8566   -0.5769    0.2128 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9661    0.3329   -0.3650 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5731    0.2776   -0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2397    1.3254    0.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5652    1.1841    0.3682 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1620   -0.0086    0.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3483   -1.0666   -0.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0276   -0.9476   -0.2944 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4132    1.0821   -0.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2136    2.3000    0.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2263   -0.1483    0.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8162   -2.0344   -0.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  3 10  1  0
  5 11  1  0
  7 12  1  0
  8 13  1  0
M  END
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3D SDF for HMDB0256945 (Pyrazine diazohydroxide)


  Mrv1652309112119352D          

  9  9  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 N   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 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   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
  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  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256945

> <DATABASE_NAME>
hmdb

> <SMILES>
O=NNC1=NC=CN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C4H4N4O/c9-8-7-4-3-5-1-2-6-4/h1-3H,(H,6,7,9)

> <INCHI_KEY>
AUWFXUHWMBMPTI-UHFFFAOYSA-N

> <FORMULA>
C4H4N4O

> <MOLECULAR_WEIGHT>
124.103

> <EXACT_MASS>
124.038510765

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
10.622904919318017

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-nitrosopyrazin-2-amine

> <ALOGPS_LOGP>
0.80

> <JCHEM_LOGP>
-0.36799111866666645

> <ALOGPS_LOGS>
-1.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.108052568164025

> <JCHEM_PKA_STRONGEST_BASIC>
-0.38728539893608416

> <JCHEM_POLAR_SURFACE_AREA>
67.24000000000001

> <JCHEM_REFRACTIVITY>
30.9311

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.83e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-nitrosopyrazin-2-amine

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0256945 (Pyrazine diazohydroxide)

HMDB0256945
     RDKit          3D
Pyrazine diazohydroxide
 13 13  0  0  0  0  0  0  0  0999 V2000
    2.3626   -1.7198    0.4496 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8566   -0.5769    0.2128 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9661    0.3329   -0.3650 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5731    0.2776   -0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2397    1.3254    0.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5652    1.1841    0.3682 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1620   -0.0086    0.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3483   -1.0666   -0.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0276   -0.9476   -0.2944 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4132    1.0821   -0.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2136    2.3000    0.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2263   -0.1483    0.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8162   -2.0344   -0.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  3 10  1  0
  5 11  1  0
  7 12  1  0
  8 13  1  0
M  END
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PDB for HMDB0256945 (Pyrazine diazohydroxide)

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  N   UNK     0       0.000   1.540   0.000  0.00  0.00           N+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  N   UNK     0       2.667  -0.000   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+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
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                                                       
CONECT    9    8                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0256945 (Pyrazine diazohydroxide)

COMPND    HMDB0256945
HETATM    1  O1  UNL     1       2.363  -1.720   0.450  1.00  0.00           O  
HETATM    2  N1  UNL     1       2.857  -0.577   0.213  1.00  0.00           N  
HETATM    3  N2  UNL     1       1.966   0.333  -0.365  1.00  0.00           N  
HETATM    4  C1  UNL     1       0.573   0.278  -0.155  1.00  0.00           C  
HETATM    5  C2  UNL     1      -0.240   1.325   0.181  1.00  0.00           C  
HETATM    6  N3  UNL     1      -1.565   1.184   0.368  1.00  0.00           N  
HETATM    7  C3  UNL     1      -2.162  -0.009   0.233  1.00  0.00           C  
HETATM    8  C4  UNL     1      -1.348  -1.067  -0.103  1.00  0.00           C  
HETATM    9  N4  UNL     1      -0.028  -0.948  -0.294  1.00  0.00           N  
HETATM   10  H1  UNL     1       2.413   1.082  -0.974  1.00  0.00           H  
HETATM   11  H2  UNL     1       0.214   2.300   0.313  1.00  0.00           H  
HETATM   12  H3  UNL     1      -3.226  -0.148   0.358  1.00  0.00           H  
HETATM   13  H4  UNL     1      -1.816  -2.034  -0.224  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3
CONECT    3    4   10
CONECT    4    5    5    9
CONECT    5    6   11
CONECT    6    7    7
CONECT    7    8   12
CONECT    8    9    9   13
END
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SMILES for HMDB0256945 (Pyrazine diazohydroxide)

O=NNC1=NC=CN=C1
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INCHI for HMDB0256945 (Pyrazine diazohydroxide)

InChI=1S/C4H4N4O/c9-8-7-4-3-5-1-2-6-4/h1-3H,(H,6,7,9)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
PZDH CPDHMDB
DiazohydroxideHMDB
Pyrazine-2-diazohydroxideHMDB
Chemical FormulaC4H4N4O
Average Molecular Weight124.103
Monoisotopic Molecular Weight124.038510765
IUPAC NameN-nitrosopyrazin-2-amine
Traditional NameN-nitrosopyrazin-2-amine
CAS Registry NumberNot Available
SMILES
O=NNC1=NC=CN=C1
InChI Identifier
InChI=1S/C4H4N4O/c9-8-7-4-3-5-1-2-6-4/h1-3H,(H,6,7,9)
InChI KeyAUWFXUHWMBMPTI-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyrazines. Pyrazines are compounds containing a pyrazine ring, which is a six-member aromatic heterocycle, that consists of two nitrogen atoms (at positions 1 and 4) and four carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDiazines
Sub ClassPyrazines
Direct ParentPyrazines
Alternative Parents
Substituents
  • Imidolactam
  • Pyrazine
  • Heteroaromatic compound
  • Organic n-nitroso compound
  • Organic nitroso compound
  • Azacycle
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
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
logP0.8ALOGPS
logP-0.37ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)9.11ChemAxon
pKa (Strongest Basic)-0.39ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area67.24 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity30.93 m³·mol⁻¹ChemAxon
Polarizability10.62 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]+123.88430932474
DeepCCS[M-H]-121.1330932474
DeepCCS[M-2H]-157.64430932474
DeepCCS[M+Na]+132.46230932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.1.83 minutes32390414
Predicted by Siyang on May 30, 202213.3896 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.54 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1737.2 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid524.2 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid207.0 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid397.9 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid222.4 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid432.6 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid495.0 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)143.9 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1048.5 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid232.3 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1129.2 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid328.8 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid464.9 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate676.6 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA358.0 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water269.5 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Pyrazine diazohydroxideO=NNC1=NC=CN=C11716.1Standard polar33892256
Pyrazine diazohydroxideO=NNC1=NC=CN=C11257.3Standard non polar33892256
Pyrazine diazohydroxideO=NNC1=NC=CN=C11322.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Pyrazine diazohydroxide,1TMS,isomer #1C[Si](C)(C)N(N=O)C1=CN=CC=N11334.3Semi standard non polar33892256
Pyrazine diazohydroxide,1TMS,isomer #1C[Si](C)(C)N(N=O)C1=CN=CC=N11414.7Standard non polar33892256
Pyrazine diazohydroxide,1TMS,isomer #1C[Si](C)(C)N(N=O)C1=CN=CC=N12278.9Standard polar33892256
Pyrazine diazohydroxide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(N=O)C1=CN=CC=N11517.9Semi standard non polar33892256
Pyrazine diazohydroxide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(N=O)C1=CN=CC=N11604.2Standard non polar33892256
Pyrazine diazohydroxide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(N=O)C1=CN=CC=N12406.9Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Pyrazine diazohydroxide GC-MS (Non-derivatized) - 70eV, Positivesplash10-00ea-9200000000-a0196442f70f20e279452021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pyrazine diazohydroxide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 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, 1000 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 NMR1H 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 NMR1H NMR Spectrum (1D, 500 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, 600 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, 700 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, 800 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 NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H 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 ID65603
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound72766
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 ]