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Showing metabocard for 3-Nitrotoluene (HMDB0245952)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:59:46 UTC
Update Date2021-09-26 22:54:42 UTC
HMDB IDHMDB0245952
Secondary Accession NumbersNone
Metabolite Identification
Common Name3-Nitrotoluene
Description3-nitrotoluene, also known as m-nitrotoluol, 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. Based on a literature review very few articles have been published on 3-nitrotoluene. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-nitrotoluene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-Nitrotoluene 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 HMDB0245952 (3-Nitrotoluene)


  Mrv0541 05031421502D          

 10 10  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
    1.4289   -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
    0.7145   -0.4125    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
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   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
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  6  1  1  0  0  0  0
  6  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  2  0  0  0  0
M  END
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3D MOL for HMDB0245952 (3-Nitrotoluene)

HMDB0245952
     RDKit          3D
3-Nitrotoluene
 17 17  0  0  0  0  0  0  0  0999 V2000
    2.4698   -0.5505   -0.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0862   -0.0019   -0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8615    1.3364    0.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4405    1.7967    0.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5398    0.9699    0.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3151   -0.3665   -0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3974   -1.2576   -0.1438 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.1896   -2.4501   -0.3710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6729   -0.8082   -0.0110 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.0104   -0.8179   -0.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5119   -1.1658   -1.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6630   -1.2501    0.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2107    0.2444   -0.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7260    1.9728    0.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5687    2.8573    0.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5567    1.3618    0.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1620   -1.8708   -0.3572 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  6 10  2  0
 10  2  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  4 15  1  0
  5 16  1  0
 10 17  1  0
M  CHG  2   7   1   9  -1
M  END
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3D SDF for HMDB0245952 (3-Nitrotoluene)


  Mrv0541 05031421502D          

 10 10  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
    1.4289   -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
    0.7145   -0.4125    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
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   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
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  6  1  1  0  0  0  0
  6  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245952

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H7NO2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3

> <INCHI_KEY>
QZYHIOPPLUPUJF-UHFFFAOYSA-N

> <FORMULA>
C7H7NO2

> <MOLECULAR_WEIGHT>
137.136

> <EXACT_MASS>
137.047678473

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
13.340227911764206

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methyl-3-nitrobenzene

> <ALOGPS_LOGP>
2.32

> <JCHEM_LOGP>
2.4266513946666666

> <ALOGPS_LOGS>
-2.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
45.82

> <JCHEM_REFRACTIVITY>
38.4239

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.72e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-nitrotoluene

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0245952 (3-Nitrotoluene)

HMDB0245952
     RDKit          3D
3-Nitrotoluene
 17 17  0  0  0  0  0  0  0  0999 V2000
    2.4698   -0.5505   -0.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0862   -0.0019   -0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8615    1.3364    0.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4405    1.7967    0.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5398    0.9699    0.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3151   -0.3665   -0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3974   -1.2576   -0.1438 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.1896   -2.4501   -0.3710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6729   -0.8082   -0.0110 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.0104   -0.8179   -0.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5119   -1.1658   -1.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6630   -1.2501    0.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2107    0.2444   -0.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7260    1.9728    0.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5687    2.8573    0.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5567    1.3618    0.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1620   -1.8708   -0.3572 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  6 10  2  0
 10  2  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  4 15  1  0
  5 16  1  0
 10 17  1  0
M  CHG  2   7   1   9  -1
M  END
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PDB for HMDB0245952 (3-Nitrotoluene)

HEADER    PROTEIN                                 03-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   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   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   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  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    9  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2    3    4                                                       
CONECT    3    2    6                                                       
CONECT    4    2    7                                                       
CONECT    5    6    7                                                       
CONECT    6    1    3    5                                                  
CONECT    7    4    5    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 HMDB0245952 (3-Nitrotoluene)

COMPND    HMDB0245952
HETATM    1  C1  UNL     1       2.470  -0.550  -0.205  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.086  -0.002  -0.050  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.862   1.336   0.205  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.440   1.797   0.340  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.540   0.970   0.232  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.315  -0.367  -0.023  1.00  0.00           C  
HETATM    7  N1  UNL     1      -2.397  -1.258  -0.144  1.00  0.00           N1+
HETATM    8  O1  UNL     1      -2.190  -2.450  -0.371  1.00  0.00           O  
HETATM    9  O2  UNL     1      -3.673  -0.808  -0.011  1.00  0.00           O1-
HETATM   10  C7  UNL     1      -0.010  -0.818  -0.157  1.00  0.00           C  
HETATM   11  H1  UNL     1       2.512  -1.166  -1.121  1.00  0.00           H  
HETATM   12  H2  UNL     1       2.663  -1.250   0.650  1.00  0.00           H  
HETATM   13  H3  UNL     1       3.211   0.244  -0.158  1.00  0.00           H  
HETATM   14  H4  UNL     1       1.726   1.973   0.287  1.00  0.00           H  
HETATM   15  H5  UNL     1      -0.569   2.857   0.540  1.00  0.00           H  
HETATM   16  H6  UNL     1      -2.557   1.362   0.344  1.00  0.00           H  
HETATM   17  H7  UNL     1       0.162  -1.871  -0.357  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3    3   10
CONECT    3    4   14
CONECT    4    5    5   15
CONECT    5    6   16
CONECT    6    7   10   10
CONECT    7    8    8    9
CONECT   10   17
END
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SMILES for HMDB0245952 (3-Nitrotoluene)

CC1=CC(=CC=C1)N(=O)=O
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INCHI for HMDB0245952 (3-Nitrotoluene)

InChI=1S/C7H7NO2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
3-NitrotoluolChEBI
m-MethylnitrobenzeneChEBI
m-NitrotolueneChEBI
m-NitrotoluolChEBI
Meta-nitrotoluolChEBI
Meta-nitrotolueneMeSH
1-Methyl-3-nitrobenzeneMeSH
3-MononitrotolueneMeSH
Chemical FormulaC7H7NO2
Average Molecular Weight137.136
Monoisotopic Molecular Weight137.047678473
IUPAC Name1-methyl-3-nitrobenzene
Traditional Name3-nitrotoluene
CAS Registry NumberNot Available
SMILES
CC1=CC(=CC=C1)N(=O)=O
InChI Identifier
InChI=1S/C7H7NO2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3
InChI KeyQZYHIOPPLUPUJF-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
  • Nitrotoluene
  • Nitroaromatic compound
  • Toluene
  • C-nitro compound
  • Organic nitro compound
  • Organic oxoazanium
  • Allyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
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
logP2.32ALOGPS
logP2.43ChemAxon
logS-2.5ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area45.82 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity38.42 m³·mol⁻¹ChemAxon
Polarizability13.34 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]+125.52330932474
DeepCCS[M-H]-121.74530932474
DeepCCS[M-2H]-159.02430932474
DeepCCS[M+Na]+134.22630932474
AllCCS[M+H]+125.132859911
AllCCS[M+H-H2O]+120.432859911
AllCCS[M+NH4]+129.632859911
AllCCS[M+Na]+130.932859911
AllCCS[M-H]-120.232859911
AllCCS[M+Na-2H]-121.732859911
AllCCS[M+HCOO]-123.432859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202215.0789 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.77 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1763.8 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid571.7 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid217.4 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid385.3 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid233.6 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid569.0 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 Acid626.7 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)402.5 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1265.7 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid494.0 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1279.1 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid460.2 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid426.3 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate560.0 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA504.0 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water97.5 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-NitrotolueneCC1=CC(=CC=C1)N(=O)=O1843.2Standard polar33892256
3-NitrotolueneCC1=CC(=CC=C1)N(=O)=O1164.6Standard non polar33892256
3-NitrotolueneCC1=CC(=CC=C1)N(=O)=O1190.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-Nitrotoluene GC-MS (Non-derivatized) - 70eV, Positivesplash10-0frf-9400000000-b04f289d533ce19434da2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Nitrotoluene 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 - 3-Nitrotoluene 10V, Positive-QTOFsplash10-000i-0900000000-3b181d2c1127226f58112016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Nitrotoluene 20V, Positive-QTOFsplash10-004i-0900000000-6f209a14a1a0d5bfdf662016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Nitrotoluene 40V, Positive-QTOFsplash10-01ti-6900000000-d67903dbd9c41a5811e42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Nitrotoluene 10V, Negative-QTOFsplash10-000i-0900000000-451d3072a15663698f1f2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Nitrotoluene 20V, Negative-QTOFsplash10-000i-0900000000-de58c09e5a99c5e6ffd62016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Nitrotoluene 40V, Negative-QTOFsplash10-002r-4900000000-9ccf8141c2b40183504d2016-08-04Wishart 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 ID21106146
KEGG Compound IDC19486
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link3-Nitrotoluene
METLIN IDNot Available
PubChem Compound7422
PDB IDNot Available
ChEBI ID39931
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 ]