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Showing metabocard for N-Methyl-4-nitroaniline (HMDB0255170)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 14:44:50 UTC
Update Date2021-09-26 23:09:46 UTC
HMDB IDHMDB0255170
Secondary Accession NumbersNone
Metabolite Identification
Common NameN-Methyl-4-nitroaniline
DescriptionN-methyl-4-nitroaniline belongs to the class of organic compounds known as nitrobenzenes. Nitrobenzenes are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group. N-methyl-4-nitroaniline is an extremely weak basic (essentially neutral) compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). N-methyl-4-nitroaniline is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-Methyl-4-nitroaniline 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 HMDB0255170 (N-Methyl-4-nitroaniline)


  Mrv1572004221603332D          

 11 11  0  0  0  0            999 V2000
   -0.0000   -1.6500    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
    0.0000   -0.0000    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    0.8250    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    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
   -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
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  2  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  1  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  2  0  0  0  0
M  END
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3D MOL for HMDB0255170 (N-Methyl-4-nitroaniline)

HMDB0255170
     RDKit          3D
N-Methyl-4-nitroaniline
 19 19  0  0  0  0  0  0  0  0999 V2000
   -3.0661   -0.5165   -0.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1848    0.5399    0.1327 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7745    0.3732    0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0766    1.3663    0.5343 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4396    1.1459    0.4847 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0093   -0.0156    0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4238   -0.2075   -0.0067 N   0  0  0  0  0  4  0  0  0  0  0  0
    4.1568    0.7251    0.3934 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9378   -1.3744   -0.4655 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.1568   -1.0115   -0.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2256   -0.8028   -0.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0992   -0.1611   -0.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6778   -0.8090   -1.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9944   -1.4195    0.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6058    1.4246    0.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3035    2.3269    0.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0893    1.9555    0.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5496   -1.9559   -0.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9077   -1.5839   -0.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  6 10  1  0
 10 11  2  0
 11  3  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  4 16  1  0
  5 17  1  0
 10 18  1  0
 11 19  1  0
M  CHG  2   7   1   9  -1
M  END
Download

3D SDF for HMDB0255170 (N-Methyl-4-nitroaniline)


  Mrv1572004221603332D          

 11 11  0  0  0  0            999 V2000
   -0.0000   -1.6500    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
    0.0000   -0.0000    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    0.8250    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    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
   -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
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  2  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  1  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255170

> <DATABASE_NAME>
hmdb

> <SMILES>
CNC1=CC=C(C=C1)N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H8N2O2/c1-8-6-2-4-7(5-3-6)9(10)11/h2-5,8H,1H3

> <INCHI_KEY>
XIFJZJPMHNUGRA-UHFFFAOYSA-N

> <FORMULA>
C7H8N2O2

> <MOLECULAR_WEIGHT>
152.153

> <EXACT_MASS>
152.058577506

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
14.79379529636183

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-methyl-4-nitroaniline

> <ALOGPS_LOGP>
2.15

> <JCHEM_LOGP>
1.386008132666667

> <ALOGPS_LOGS>
-2.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.503077155904013

> <JCHEM_PKA_STRONGEST_BASIC>
0.5114446031994645

> <JCHEM_POLAR_SURFACE_AREA>
57.85

> <JCHEM_REFRACTIVITY>
43.576499999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.48e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
P-nitro-N-methylaniline

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0255170 (N-Methyl-4-nitroaniline)

HMDB0255170
     RDKit          3D
N-Methyl-4-nitroaniline
 19 19  0  0  0  0  0  0  0  0999 V2000
   -3.0661   -0.5165   -0.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1848    0.5399    0.1327 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7745    0.3732    0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0766    1.3663    0.5343 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4396    1.1459    0.4847 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0093   -0.0156    0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4238   -0.2075   -0.0067 N   0  0  0  0  0  4  0  0  0  0  0  0
    4.1568    0.7251    0.3934 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9378   -1.3744   -0.4655 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.1568   -1.0115   -0.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2256   -0.8028   -0.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0992   -0.1611   -0.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6778   -0.8090   -1.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9944   -1.4195    0.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6058    1.4246    0.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3035    2.3269    0.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0893    1.9555    0.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5496   -1.9559   -0.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9077   -1.5839   -0.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  6 10  1  0
 10 11  2  0
 11  3  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  4 16  1  0
  5 17  1  0
 10 18  1  0
 11 19  1  0
M  CHG  2   7   1   9  -1
M  END
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PDB for HMDB0255170 (N-Methyl-4-nitroaniline)

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -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       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0      -0.000   4.620   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2    4    6                                                       
CONECT    3    5    6                                                       
CONECT    4    2    7                                                       
CONECT    5    3    7                                                       
CONECT    6    2    3    8                                                  
CONECT    7    4    5    9                                                  
CONECT    8    1    6                                                       
CONECT    9    7   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 HMDB0255170 (N-Methyl-4-nitroaniline)

COMPND    HMDB0255170
HETATM    1  C1  UNL     1      -3.066  -0.516  -0.324  1.00  0.00           C  
HETATM    2  N1  UNL     1      -2.185   0.540   0.133  1.00  0.00           N  
HETATM    3  C2  UNL     1      -0.775   0.373   0.106  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.077   1.366   0.534  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.440   1.146   0.485  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.009  -0.016   0.030  1.00  0.00           C  
HETATM    7  N2  UNL     1       3.424  -0.207  -0.007  1.00  0.00           N1+
HETATM    8  O1  UNL     1       4.157   0.725   0.393  1.00  0.00           O  
HETATM    9  O2  UNL     1       3.938  -1.374  -0.466  1.00  0.00           O1-
HETATM   10  C6  UNL     1       1.157  -1.011  -0.399  1.00  0.00           C  
HETATM   11  C7  UNL     1      -0.226  -0.803  -0.355  1.00  0.00           C  
HETATM   12  H1  UNL     1      -4.099  -0.161  -0.477  1.00  0.00           H  
HETATM   13  H2  UNL     1      -2.678  -0.809  -1.343  1.00  0.00           H  
HETATM   14  H3  UNL     1      -2.994  -1.419   0.305  1.00  0.00           H  
HETATM   15  H4  UNL     1      -2.606   1.425   0.481  1.00  0.00           H  
HETATM   16  H5  UNL     1      -0.303   2.327   0.913  1.00  0.00           H  
HETATM   17  H6  UNL     1       2.089   1.956   0.832  1.00  0.00           H  
HETATM   18  H7  UNL     1       1.550  -1.956  -0.771  1.00  0.00           H  
HETATM   19  H8  UNL     1      -0.908  -1.584  -0.692  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   15
CONECT    3    4    4   11
CONECT    4    5   16
CONECT    5    6    6   17
CONECT    6    7   10
CONECT    7    8    8    9
CONECT   10   11   11   18
CONECT   11   19
END
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SMILES for HMDB0255170 (N-Methyl-4-nitroaniline)

CNC1=CC=C(C=C1)N(=O)=O
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INCHI for HMDB0255170 (N-Methyl-4-nitroaniline)

InChI=1S/C7H8N2O2/c1-8-6-2-4-7(5-3-6)9(10)11/h2-5,8H,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
N-Methyl-P-nitroanilineMeSH
N-Methyl-para-nitroanilineMeSH
Chemical FormulaC7H8N2O2
Average Molecular Weight152.153
Monoisotopic Molecular Weight152.058577506
IUPAC NameN-methyl-4-nitroaniline
Traditional NameP-nitro-N-methylaniline
CAS Registry NumberNot Available
SMILES
CNC1=CC=C(C=C1)N(=O)=O
InChI Identifier
InChI=1S/C7H8N2O2/c1-8-6-2-4-7(5-3-6)9(10)11/h2-5,8H,1H3
InChI KeyXIFJZJPMHNUGRA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as nitrobenzenes. Nitrobenzenes are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNitrobenzenes
Direct ParentNitrobenzenes
Alternative Parents
Substituents
  • Nitrobenzene
  • Nitroaromatic compound
  • Phenylalkylamine
  • Aniline or substituted anilines
  • Secondary aliphatic/aromatic amine
  • C-nitro compound
  • Organic nitro compound
  • Organic oxoazanium
  • Secondary amine
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Allyl-type 1,3-dipolar organic compound
  • Amine
  • Organic zwitterion
  • Hydrocarbon derivative
  • Organic oxide
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen 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
logP2.15ALOGPS
logP1.39ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)19.5ChemAxon
pKa (Strongest Basic)0.51ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area57.85 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity43.58 m³·mol⁻¹ChemAxon
Polarizability14.79 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]+128.60830932474
DeepCCS[M-H]-124.77630932474
DeepCCS[M-2H]-162.11230932474
DeepCCS[M+Na]+137.65130932474
AllCCS[M+H]+131.832859911
AllCCS[M+H-H2O]+127.332859911
AllCCS[M+NH4]+136.032859911
AllCCS[M+Na]+137.232859911
AllCCS[M-H]-128.732859911
AllCCS[M+Na-2H]-130.032859911
AllCCS[M+HCOO]-131.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
N-Methyl-4-nitroanilineCNC1=CC=C(C=C1)N(=O)=O2456.3Standard polar33892256
N-Methyl-4-nitroanilineCNC1=CC=C(C=C1)N(=O)=O1679.1Standard non polar33892256
N-Methyl-4-nitroanilineCNC1=CC=C(C=C1)N(=O)=O1693.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
N-Methyl-4-nitroaniline,1TMS,isomer #1CN(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C1696.0Semi standard non polar33892256
N-Methyl-4-nitroaniline,1TMS,isomer #1CN(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C1709.9Standard non polar33892256
N-Methyl-4-nitroaniline,1TMS,isomer #1CN(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C1947.8Standard polar33892256
N-Methyl-4-nitroaniline,1TBDMS,isomer #1CN(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C1967.8Semi standard non polar33892256
N-Methyl-4-nitroaniline,1TBDMS,isomer #1CN(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C1848.8Standard non polar33892256
N-Methyl-4-nitroaniline,1TBDMS,isomer #1CN(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C2068.1Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - N-Methyl-4-nitroaniline GC-MS (Non-derivatized) - 70eV, Positivesplash10-0zfr-8900000000-842a7cc5937c1ac7a6082021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Methyl-4-nitroaniline 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 - N-Methyl-4-nitroaniline 10V, Positive-QTOFsplash10-0udi-0900000000-8465846427194842ce142016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Methyl-4-nitroaniline 20V, Positive-QTOFsplash10-0006-0900000000-b74d6dd9cd9ab11543732016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Methyl-4-nitroaniline 40V, Positive-QTOFsplash10-0f96-3900000000-e904fcdaa66e14f564ec2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Methyl-4-nitroaniline 10V, Negative-QTOFsplash10-0udi-0900000000-0c0e1bf93f9afcf704102016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Methyl-4-nitroaniline 20V, Negative-QTOFsplash10-0udi-0900000000-6a6768f57e4a158e5ef62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Methyl-4-nitroaniline 40V, Negative-QTOFsplash10-0f7o-4900000000-0d529468d58a367490f22016-08-03Wishart 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 Compound7483
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 ]