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Showing metabocard for 3-Methyl-4-nitrophenol (HMDB0245927)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:58:25 UTC
Update Date2021-09-26 22:54:40 UTC
HMDB IDHMDB0245927
Secondary Accession NumbersNone
Metabolite Identification
Common Name3-Methyl-4-nitrophenol
Description3-Methyl-4-nitrophenol, also known as 2-nitro-5-hydroxytoluene or 4-nitro-3-cresol, 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-Methyl-4-nitrophenol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-methyl-4-nitrophenol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-Methyl-4-nitrophenol 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 HMDB0245927 (3-Methyl-4-nitrophenol)


  Mrv1533004261502562D          

 11 11  0  0  0  0            999 V2000
    0.7145    2.0625    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
    2.1434   -0.4125    0.0000 O   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 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  8  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 HMDB0245927 (3-Methyl-4-nitrophenol)

HMDB0245927
     RDKit          3D
3-Methyl-4-nitrophenol
 18 18  0  0  0  0  0  0  0  0999 V2000
   -1.5206   -1.6346    0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4089   -0.6508   -0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9149   -0.9843   -0.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9421   -0.0621   -0.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2720   -0.4479   -0.4595 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5982    1.2775   -0.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2930    1.6506    0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7189    0.6825    0.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0412    1.1389    0.2723 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.8443    0.4221    0.8866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4582    2.3499   -0.2052 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.3941   -1.2998   -0.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1412   -2.6139   -0.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8519   -1.8526    1.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1489   -2.0344   -0.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7824   -0.6321    0.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4038    2.0015   -0.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0240    2.6896    0.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  8  2  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  5 16  1  0
  6 17  1  0
  7 18  1  0
M  CHG  2   9   1  11  -1
M  END
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3D SDF for HMDB0245927 (3-Methyl-4-nitrophenol)


  Mrv1533004261502562D          

 11 11  0  0  0  0            999 V2000
    0.7145    2.0625    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
    2.1434   -0.4125    0.0000 O   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 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  8  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>
HMDB0245927

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC(O)=CC=C1[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H7NO3/c1-5-4-6(9)2-3-7(5)8(10)11/h2-4,9H,1H3

> <INCHI_KEY>
PIIZYNQECPTVEO-UHFFFAOYSA-N

> <FORMULA>
C7H7NO3

> <MOLECULAR_WEIGHT>
153.137

> <EXACT_MASS>
153.042593089

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
14.22274698097843

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methyl-4-nitrophenol

> <ALOGPS_LOGP>
2.27

> <JCHEM_LOGP>
2.1230860729999996

> <ALOGPS_LOGS>
-1.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.229977608438592

> <JCHEM_PKA_STRONGEST_BASIC>
-7.13426151727655

> <JCHEM_POLAR_SURFACE_AREA>
63.370000000000005

> <JCHEM_REFRACTIVITY>
39.400600000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.00e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methyl-4-nitrophenol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0245927 (3-Methyl-4-nitrophenol)

HMDB0245927
     RDKit          3D
3-Methyl-4-nitrophenol
 18 18  0  0  0  0  0  0  0  0999 V2000
   -1.5206   -1.6346    0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4089   -0.6508   -0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9149   -0.9843   -0.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9421   -0.0621   -0.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2720   -0.4479   -0.4595 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5982    1.2775   -0.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2930    1.6506    0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7189    0.6825    0.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0412    1.1389    0.2723 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.8443    0.4221    0.8866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4582    2.3499   -0.2052 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.3941   -1.2998   -0.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1412   -2.6139   -0.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8519   -1.8526    1.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1489   -2.0344   -0.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7824   -0.6321    0.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4038    2.0015   -0.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0240    2.6896    0.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  8  2  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  5 16  1  0
  6 17  1  0
  7 18  1  0
M  CHG  2   9   1  11  -1
M  END
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PDB for HMDB0245927 (3-Methyl-4-nitrophenol)

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -1.334   2.310   0.000  0.00  0.00           N+1
HETATM   10  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O-1
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    2    9                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0245927 (3-Methyl-4-nitrophenol)

COMPND    HMDB0245927
HETATM    1  C1  UNL     1      -1.521  -1.635   0.005  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.409  -0.651  -0.049  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.915  -0.984  -0.226  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.942  -0.062  -0.278  1.00  0.00           C  
HETATM    5  O1  UNL     1       3.272  -0.448  -0.460  1.00  0.00           O  
HETATM    6  C5  UNL     1       1.598   1.278  -0.140  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.293   1.651   0.039  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.719   0.683   0.085  1.00  0.00           C  
HETATM    9  N1  UNL     1      -2.041   1.139   0.272  1.00  0.00           N1+
HETATM   10  O2  UNL     1      -2.844   0.422   0.887  1.00  0.00           O  
HETATM   11  O3  UNL     1      -2.458   2.350  -0.205  1.00  0.00           O1-
HETATM   12  H1  UNL     1      -2.394  -1.300  -0.626  1.00  0.00           H  
HETATM   13  H2  UNL     1      -1.141  -2.614  -0.391  1.00  0.00           H  
HETATM   14  H3  UNL     1      -1.852  -1.853   1.041  1.00  0.00           H  
HETATM   15  H4  UNL     1       1.149  -2.034  -0.330  1.00  0.00           H  
HETATM   16  H5  UNL     1       3.782  -0.632   0.410  1.00  0.00           H  
HETATM   17  H6  UNL     1       2.404   2.001  -0.180  1.00  0.00           H  
HETATM   18  H7  UNL     1       0.024   2.690   0.146  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    3    8
CONECT    3    4   15
CONECT    4    5    6    6
CONECT    5   16
CONECT    6    7   17
CONECT    7    8    8   18
CONECT    8    9
CONECT    9   10   10   11
END
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SMILES for HMDB0245927 (3-Methyl-4-nitrophenol)

CC1=CC(O)=CC=C1[N+]([O-])=O
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INCHI for HMDB0245927 (3-Methyl-4-nitrophenol)

InChI=1S/C7H7NO3/c1-5-4-6(9)2-3-7(5)8(10)11/h2-4,9H,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-Nitro-5-hydroxytolueneChEBI
4-Nitro-3-cresolChEBI
4-Nitro-5-methylphenolChEBI
5-Hydroxy-2-nitrotolueneChEBI
4-Nitro-3-cresol, sodium saltHMDB
p-Nitro-m-cresolHMDB
Chemical FormulaC7H7NO3
Average Molecular Weight153.137
Monoisotopic Molecular Weight153.042593089
IUPAC Name3-methyl-4-nitrophenol
Traditional Name3-methyl-4-nitrophenol
CAS Registry NumberNot Available
SMILES
CC1=CC(O)=CC=C1[N+]([O-])=O
InChI Identifier
InChI=1S/C7H7NO3/c1-5-4-6(9)2-3-7(5)8(10)11/h2-4,9H,1H3
InChI KeyPIIZYNQECPTVEO-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
  • Nitrotoluene
  • Nitroaromatic compound
  • M-cresol
  • 1-hydroxy-2-unsubstituted benzenoid
  • Toluene
  • Monocyclic benzene moiety
  • C-nitro compound
  • Organic nitro compound
  • Organic oxoazanium
  • Organic 1,3-dipolar compound
  • Allyl-type 1,3-dipolar organic compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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
logP2.27ALOGPS
logP2.12ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)7.23ChemAxon
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area63.37 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity39.4 m³·mol⁻¹ChemAxon
Polarizability14.22 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]+136.73830932474
DeepCCS[M-H]-133.21830932474
DeepCCS[M-2H]-170.21230932474
DeepCCS[M+Na]+145.51130932474
AllCCS[M+H]+130.032859911
AllCCS[M+H-H2O]+125.532859911
AllCCS[M+NH4]+134.332859911
AllCCS[M+Na]+135.532859911
AllCCS[M-H]-125.032859911
AllCCS[M+Na-2H]-126.232859911
AllCCS[M+HCOO]-127.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-Methyl-4-nitrophenolCC1=CC(O)=CC=C1[N+]([O-])=O2496.3Standard polar33892256
3-Methyl-4-nitrophenolCC1=CC(O)=CC=C1[N+]([O-])=O1580.4Standard non polar33892256
3-Methyl-4-nitrophenolCC1=CC(O)=CC=C1[N+]([O-])=O1619.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-Methyl-4-nitrophenol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0pb9-7900000000-c6fcb61973b287af515a2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Methyl-4-nitrophenol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Methyl-4-nitrophenol GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Methyl-4-nitrophenol GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyl-4-nitrophenol 10V, Positive-QTOFsplash10-0udi-0900000000-7e78ac8e4835fc18a9d62016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyl-4-nitrophenol 20V, Positive-QTOFsplash10-0006-0900000000-35c37e9ff946f167e39e2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyl-4-nitrophenol 40V, Positive-QTOFsplash10-002f-1900000000-5251aea8e259a98e92d22016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyl-4-nitrophenol 10V, Negative-QTOFsplash10-0udi-0900000000-b3a66b427d83296c97b92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyl-4-nitrophenol 20V, Negative-QTOFsplash10-0udi-0900000000-bfe489cbb7f264acb18a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyl-4-nitrophenol 40V, Negative-QTOFsplash10-0udl-2900000000-38d1d38b60ffed02dcba2016-08-03Wishart 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 NMR13C NMR Spectrum (1D, 1000 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 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 NMR1H NMR Spectrum (1D, 500 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 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 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 ID16475
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound17412
PDB IDNot Available
ChEBI ID38683
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 ]