Hmdb loader

Showing metabocard for 3-Nitrobenzene-1,2-diol (HMDB0245948)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:59:33 UTC
Update Date2021-09-26 22:54:42 UTC
HMDB IDHMDB0245948
Secondary Accession NumbersNone
Metabolite Identification
Common Name3-Nitrobenzene-1,2-diol
Description3-Nitrobenzene-1,2-diol, also known as nitrocatechol, belongs to the class of organic compounds known as nitrophenols. Nitrophenols are compounds containing a nitrophenol moiety, which consists of a benzene ring bearing both a hydroxyl group and a nitro group on two different ring carbon atoms. Based on a literature review very few articles have been published on 3-Nitrobenzene-1,2-diol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-nitrobenzene-1,2-diol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-Nitrobenzene-1,2-diol 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
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0245948 (3-Nitrobenzene-1,2-diol)


  Mrv1652309112100592D          

 11 11  0  0  0  0            999 V2000
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  5  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
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  CHG  2   9   1  11  -1
M  END
Download

3D MOL for HMDB0245948 (3-Nitrobenzene-1,2-diol)

HMDB0245948
     RDKit          3D
3-Nitrobenzene-1,2-diol
 16 16  0  0  0  0  0  0  0  0999 V2000
   -2.2274   -1.9004   -0.9675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1446   -0.8275   -0.3828 N   0  0  0  0  0  4  0  0  0  0  0  0
   -3.2873   -0.2302    0.0772 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.9128   -0.1491   -0.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9174    1.2448   -0.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2327    1.9628    0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4397    1.3337    0.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4535   -0.0378    0.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6828   -0.6826    0.4729 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2878   -0.7820    0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4009   -2.1656    0.0759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8708    1.7436   -0.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2285    3.0633    0.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3632    1.8703    0.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6603   -1.6924    0.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3891   -2.7508   -0.0499 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 10  4  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
  9 15  1  0
 11 16  1  0
M  CHG  2   2   1   3  -1
M  END
Download

3D SDF for HMDB0245948 (3-Nitrobenzene-1,2-diol)


  Mrv1652309112100592D          

 11 11  0  0  0  0            999 V2000
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  5  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
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  CHG  2   9   1  11  -1
M  END
> <DATABASE_ID>
HMDB0245948

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC=CC(=C1O)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H5NO4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H

> <INCHI_KEY>
YHKWFDPEASWKFQ-UHFFFAOYSA-N

> <FORMULA>
C6H5NO4

> <MOLECULAR_WEIGHT>
155.109

> <EXACT_MASS>
155.021857645

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
13.018384657148186

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-nitrobenzene-1,2-diol

> <ALOGPS_LOGP>
1.39

> <JCHEM_LOGP>
1.3060993619999999

> <ALOGPS_LOGS>
-1.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.022178560643539

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.942435186361523

> <JCHEM_PKA_STRONGEST_BASIC>
-6.424119638050862

> <JCHEM_POLAR_SURFACE_AREA>
83.6

> <JCHEM_REFRACTIVITY>
36.3403

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.61e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-nitrobenzene-1,2-diol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0245948 (3-Nitrobenzene-1,2-diol)

HMDB0245948
     RDKit          3D
3-Nitrobenzene-1,2-diol
 16 16  0  0  0  0  0  0  0  0999 V2000
   -2.2274   -1.9004   -0.9675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1446   -0.8275   -0.3828 N   0  0  0  0  0  4  0  0  0  0  0  0
   -3.2873   -0.2302    0.0772 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.9128   -0.1491   -0.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9174    1.2448   -0.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2327    1.9628    0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4397    1.3337    0.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4535   -0.0378    0.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6828   -0.6826    0.4729 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2878   -0.7820    0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4009   -2.1656    0.0759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8708    1.7436   -0.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2285    3.0633    0.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3632    1.8703    0.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6603   -1.6924    0.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3891   -2.7508   -0.0499 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 10  4  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
  9 15  1  0
 11 16  1  0
M  CHG  2   2   1   3  -1
M  END
Download

PDB for HMDB0245948 (3-Nitrobenzene-1,2-diol)

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       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -0.770   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   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0      -1.334  -0.770   0.000  0.00  0.00           N+1
HETATM   10  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O-1
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5    8                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5                                                            
CONECT    8    4                                                            
CONECT    9    3   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
Download

3D PDB for HMDB0245948 (3-Nitrobenzene-1,2-diol)

COMPND    HMDB0245948
HETATM    1  O1  UNL     1      -2.227  -1.900  -0.967  1.00  0.00           O  
HETATM    2  N1  UNL     1      -2.145  -0.828  -0.383  1.00  0.00           N1+
HETATM    3  O2  UNL     1      -3.287  -0.230   0.077  1.00  0.00           O1-
HETATM    4  C1  UNL     1      -0.913  -0.149  -0.170  1.00  0.00           C  
HETATM    5  C2  UNL     1      -0.917   1.245  -0.176  1.00  0.00           C  
HETATM    6  C3  UNL     1       0.233   1.963   0.026  1.00  0.00           C  
HETATM    7  C4  UNL     1       1.440   1.334   0.243  1.00  0.00           C  
HETATM    8  C5  UNL     1       1.453  -0.038   0.252  1.00  0.00           C  
HETATM    9  O3  UNL     1       2.683  -0.683   0.473  1.00  0.00           O  
HETATM   10  C6  UNL     1       0.288  -0.782   0.047  1.00  0.00           C  
HETATM   11  O4  UNL     1       0.401  -2.166   0.076  1.00  0.00           O  
HETATM   12  H1  UNL     1      -1.871   1.744  -0.348  1.00  0.00           H  
HETATM   13  H2  UNL     1       0.228   3.063   0.021  1.00  0.00           H  
HETATM   14  H3  UNL     1       2.363   1.870   0.406  1.00  0.00           H  
HETATM   15  H4  UNL     1       2.660  -1.692   0.473  1.00  0.00           H  
HETATM   16  H5  UNL     1      -0.389  -2.751  -0.050  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    4    5    5   10
CONECT    5    6   12
CONECT    6    7    7   13
CONECT    7    8   14
CONECT    8    9   10   10
CONECT    9   15
CONECT   10   11
CONECT   11   16
END
Download

SMILES for HMDB0245948 (3-Nitrobenzene-1,2-diol)

OC1=CC=CC(=C1O)[N+]([O-])=O
Download

INCHI for HMDB0245948 (3-Nitrobenzene-1,2-diol)

InChI=1S/C6H5NO4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
NitrocatecholHMDB
Chemical FormulaC6H5NO4
Average Molecular Weight155.109
Monoisotopic Molecular Weight155.021857645
IUPAC Name3-nitrobenzene-1,2-diol
Traditional Name3-nitrobenzene-1,2-diol
CAS Registry NumberNot Available
SMILES
OC1=CC=CC(=C1O)[N+]([O-])=O
InChI Identifier
InChI=1S/C6H5NO4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H
InChI KeyYHKWFDPEASWKFQ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as nitrophenols. Nitrophenols are compounds containing a nitrophenol moiety, which consists of a benzene ring bearing both a hydroxyl group and a nitro group on two different ring carbon atoms.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub ClassNitrophenols
Direct ParentNitrophenols
Alternative Parents
Substituents
  • Nitrophenol
  • Nitrobenzene
  • Nitroaromatic compound
  • Catechol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Monocyclic benzene moiety
  • C-nitro compound
  • Organic nitro compound
  • Organic oxoazanium
  • Allyl-type 1,3-dipolar organic compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic salt
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organic oxide
  • Organic cation
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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
logP1.39ALOGPS
logP1.31ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)6.94ChemAxon
pKa (Strongest Basic)-6.4ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area83.6 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity36.34 m³·mol⁻¹ChemAxon
Polarizability13.02 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]+133.6130932474
DeepCCS[M-H]-130.35730932474
DeepCCS[M-2H]-167.59530932474
DeepCCS[M+Na]+142.45930932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-Nitrobenzene-1,2-diolOC1=CC=CC(=C1O)[N+]([O-])=O2835.9Standard polar33892256
3-Nitrobenzene-1,2-diolOC1=CC=CC(=C1O)[N+]([O-])=O1359.4Standard non polar33892256
3-Nitrobenzene-1,2-diolOC1=CC=CC(=C1O)[N+]([O-])=O1372.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-Nitrobenzene-1,2-diol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4r-9600000000-b4664d89fa7af5c585772021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Nitrobenzene-1,2-diol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Nitrobenzene-1,2-diol GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Nitrobenzene-1,2-diol GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Nitrobenzene-1,2-diol GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Nitrobenzene-1,2-diol GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Nitrobenzene-1,2-diol GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Nitrobenzene-1,2-diol GC-MS (TBDMS_2_1) - 70eV, PositiveNot Available2021-11-03Wishart 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 NMR13C NMR Spectrum (1D, 400 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, 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 NMR13C NMR Spectrum (1D, 600 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 NMR1H NMR Spectrum (1D, 700 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, 800 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 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 ID3864013
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound4675622
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 ]