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Showing metabocard for 1H-1,2,3-Triazol-4-amine (HMDB0246119)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:09:27 UTC
Update Date2021-09-26 22:54:59 UTC
HMDB IDHMDB0246119
Secondary Accession NumbersNone
Metabolite Identification
Common Name1H-1,2,3-Triazol-4-amine
Description1H-1,2,3-Triazol-4-amine belongs to the class of organic compounds known as imidolactams. These are cyclic organooxygen compounds containing the structure RC(=N)N where the central carbon atom and one of the linked nitrogen atoms are part of the same ring( R here is an organyl group). They can also be viewed as analogs of lactams where the oxygen atom is replaced by a nitrogen atom. Based on a literature review very few articles have been published on 1H-1,2,3-Triazol-4-amine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1h-1,2,3-triazol-4-amine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1H-1,2,3-Triazol-4-amine 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 HMDB0246119 (1H-1,2,3-Triazol-4-amine)


  Mrv1652309112101092D          

  6  6  0  0  0  0            999 V2000
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 N   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  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
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3D MOL for HMDB0246119 (1H-1,2,3-Triazol-4-amine)

HMDB0246119
     RDKit          3D
1H-1,2,3-Triazol-4-amine
 10 10  0  0  0  0  0  0  0  0999 V2000
   -1.7954   -0.3925   -0.0123 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3852   -0.1372   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2561    1.0834    0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5728    0.8415    0.0138 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7916   -0.4767    0.0150 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6104   -1.0693    0.0058 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2824   -0.3725   -0.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2804   -0.5865    0.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2110    2.0550    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7236   -0.9452    0.0219 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  1  0
  6  2  2  0
  1  7  1  0
  1  8  1  0
  3  9  1  0
  5 10  1  0
M  END
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3D SDF for HMDB0246119 (1H-1,2,3-Triazol-4-amine)


  Mrv1652309112101092D          

  6  6  0  0  0  0            999 V2000
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 N   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  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246119

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=NNN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C2H4N4/c3-2-1-4-6-5-2/h1H,(H3,3,4,5,6)

> <INCHI_KEY>
JSIAIROWMJGMQZ-UHFFFAOYSA-N

> <FORMULA>
C2H4N4

> <MOLECULAR_WEIGHT>
84.082

> <EXACT_MASS>
84.043596145

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
7.3245301119764905

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2H-1,2,3-triazol-4-amine

> <ALOGPS_LOGP>
-0.85

> <JCHEM_LOGP>
-0.7327387366666667

> <ALOGPS_LOGS>
0.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.277963187244772

> <JCHEM_PKA_STRONGEST_BASIC>
1.7411653596732166

> <JCHEM_POLAR_SURFACE_AREA>
67.59

> <JCHEM_REFRACTIVITY>
23.6879

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.70e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2H-1,2,3-triazol-4-amine

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0246119 (1H-1,2,3-Triazol-4-amine)

HMDB0246119
     RDKit          3D
1H-1,2,3-Triazol-4-amine
 10 10  0  0  0  0  0  0  0  0999 V2000
   -1.7954   -0.3925   -0.0123 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3852   -0.1372   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2561    1.0834    0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5728    0.8415    0.0138 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7916   -0.4767    0.0150 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6104   -1.0693    0.0058 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2824   -0.3725   -0.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2804   -0.5865    0.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2110    2.0550    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7236   -0.9452    0.0219 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  1  0
  6  2  2  0
  1  7  1  0
  1  8  1  0
  3  9  1  0
  5 10  1  0
M  END
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PDB for HMDB0246119 (1H-1,2,3-Triazol-4-amine)

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       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       1.830  -0.290   0.000  0.00  0.00           N+0
HETATM    3  N   UNK     0       0.290  -0.290   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0      -0.186   1.175   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       1.060   3.620   0.000  0.00  0.00           N+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    1    6                                                  
CONECT    6    5                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   12    0
END
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3D PDB for HMDB0246119 (1H-1,2,3-Triazol-4-amine)

COMPND    HMDB0246119
HETATM    1  N1  UNL     1      -1.795  -0.392  -0.012  1.00  0.00           N  
HETATM    2  C1  UNL     1      -0.385  -0.137  -0.001  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.256   1.083   0.004  1.00  0.00           C  
HETATM    4  N2  UNL     1       1.573   0.842   0.014  1.00  0.00           N  
HETATM    5  N3  UNL     1       1.792  -0.477   0.015  1.00  0.00           N  
HETATM    6  N4  UNL     1       0.610  -1.069   0.006  1.00  0.00           N  
HETATM    7  H1  UNL     1      -2.282  -0.373  -0.933  1.00  0.00           H  
HETATM    8  H2  UNL     1      -2.280  -0.587   0.885  1.00  0.00           H  
HETATM    9  H3  UNL     1      -0.211   2.055   0.001  1.00  0.00           H  
HETATM   10  H4  UNL     1       2.724  -0.945   0.022  1.00  0.00           H  
CONECT    1    2    7    8
CONECT    2    3    6    6
CONECT    3    4    4    9
CONECT    4    5
CONECT    5    6   10
END
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SMILES for HMDB0246119 (1H-1,2,3-Triazol-4-amine)

NC1=NNN=C1
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INCHI for HMDB0246119 (1H-1,2,3-Triazol-4-amine)

InChI=1S/C2H4N4/c3-2-1-4-6-5-2/h1H,(H3,3,4,5,6)
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View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC2H4N4
Average Molecular Weight84.082
Monoisotopic Molecular Weight84.043596145
IUPAC Name2H-1,2,3-triazol-4-amine
Traditional Name2H-1,2,3-triazol-4-amine
CAS Registry NumberNot Available
SMILES
NC1=NNN=C1
InChI Identifier
InChI=1S/C2H4N4/c3-2-1-4-6-5-2/h1H,(H3,3,4,5,6)
InChI KeyJSIAIROWMJGMQZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as imidolactams. These are cyclic organooxygen compounds containing the structure RC(=N)N where the central carbon atom and one of the linked nitrogen atoms are part of the same ring( R here is an organyl group). They can also be viewed as analogs of lactams where the oxygen atom is replaced by a nitrogen atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassImidolactams
Sub ClassNot Available
Direct ParentImidolactams
Alternative Parents
Substituents
  • Imidolactam
  • Heteroaromatic compound
  • 1,2,3-triazole
  • Azole
  • Azacycle
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Primary amine
  • Organonitrogen compound
  • Amine
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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
logP-0.85ALOGPS
logP-0.73ChemAxon
logS0.31ALOGPS
pKa (Strongest Acidic)12.28ChemAxon
pKa (Strongest Basic)1.74ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area67.59 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity23.69 m³·mol⁻¹ChemAxon
Polarizability7.32 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]+118.52430932474
DeepCCS[M-H]-116.62930932474
DeepCCS[M-2H]-152.18330932474
DeepCCS[M+Na]+126.72930932474
AllCCS[M+H]+119.632859911
AllCCS[M+H-H2O]+114.432859911
AllCCS[M+NH4]+124.432859911
AllCCS[M+Na]+125.832859911
AllCCS[M-H]-114.132859911
AllCCS[M+Na-2H]-117.932859911
AllCCS[M+HCOO]-122.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1H-1,2,3-Triazol-4-amineNC1=NNN=C12886.4Standard polar33892256
1H-1,2,3-Triazol-4-amineNC1=NNN=C11287.9Standard non polar33892256
1H-1,2,3-Triazol-4-amineNC1=NNN=C11308.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
1H-1,2,3-Triazol-4-amine,1TMS,isomer #1C[Si](C)(C)NC1=N[NH]N=C11446.8Semi standard non polar33892256
1H-1,2,3-Triazol-4-amine,1TMS,isomer #1C[Si](C)(C)NC1=N[NH]N=C11374.8Standard non polar33892256
1H-1,2,3-Triazol-4-amine,1TMS,isomer #1C[Si](C)(C)NC1=N[NH]N=C12367.1Standard polar33892256
1H-1,2,3-Triazol-4-amine,1TMS,isomer #2C[Si](C)(C)N1N=CC(N)=N11222.0Semi standard non polar33892256
1H-1,2,3-Triazol-4-amine,1TMS,isomer #2C[Si](C)(C)N1N=CC(N)=N11249.9Standard non polar33892256
1H-1,2,3-Triazol-4-amine,1TMS,isomer #2C[Si](C)(C)N1N=CC(N)=N12209.3Standard polar33892256
1H-1,2,3-Triazol-4-amine,2TMS,isomer #1C[Si](C)(C)N(C1=N[NH]N=C1)[Si](C)(C)C1344.8Semi standard non polar33892256
1H-1,2,3-Triazol-4-amine,2TMS,isomer #1C[Si](C)(C)N(C1=N[NH]N=C1)[Si](C)(C)C1435.0Standard non polar33892256
1H-1,2,3-Triazol-4-amine,2TMS,isomer #1C[Si](C)(C)N(C1=N[NH]N=C1)[Si](C)(C)C2115.8Standard polar33892256
1H-1,2,3-Triazol-4-amine,2TMS,isomer #2C[Si](C)(C)NC1=NN([Si](C)(C)C)N=C11404.6Semi standard non polar33892256
1H-1,2,3-Triazol-4-amine,2TMS,isomer #2C[Si](C)(C)NC1=NN([Si](C)(C)C)N=C11355.2Standard non polar33892256
1H-1,2,3-Triazol-4-amine,2TMS,isomer #2C[Si](C)(C)NC1=NN([Si](C)(C)C)N=C12076.4Standard polar33892256
1H-1,2,3-Triazol-4-amine,3TMS,isomer #1C[Si](C)(C)N(C1=NN([Si](C)(C)C)N=C1)[Si](C)(C)C1403.4Semi standard non polar33892256
1H-1,2,3-Triazol-4-amine,3TMS,isomer #1C[Si](C)(C)N(C1=NN([Si](C)(C)C)N=C1)[Si](C)(C)C1464.9Standard non polar33892256
1H-1,2,3-Triazol-4-amine,3TMS,isomer #1C[Si](C)(C)N(C1=NN([Si](C)(C)C)N=C1)[Si](C)(C)C1691.8Standard polar33892256
1H-1,2,3-Triazol-4-amine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=N[NH]N=C11653.3Semi standard non polar33892256
1H-1,2,3-Triazol-4-amine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=N[NH]N=C11543.5Standard non polar33892256
1H-1,2,3-Triazol-4-amine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=N[NH]N=C12617.8Standard polar33892256
1H-1,2,3-Triazol-4-amine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1N=CC(N)=N11453.1Semi standard non polar33892256
1H-1,2,3-Triazol-4-amine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1N=CC(N)=N11440.9Standard non polar33892256
1H-1,2,3-Triazol-4-amine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1N=CC(N)=N12300.0Standard polar33892256
1H-1,2,3-Triazol-4-amine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=N[NH]N=C1)[Si](C)(C)C(C)(C)C1758.0Semi standard non polar33892256
1H-1,2,3-Triazol-4-amine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=N[NH]N=C1)[Si](C)(C)C(C)(C)C1851.8Standard non polar33892256
1H-1,2,3-Triazol-4-amine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=N[NH]N=C1)[Si](C)(C)C(C)(C)C2284.4Standard polar33892256
1H-1,2,3-Triazol-4-amine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=NN([Si](C)(C)C(C)(C)C)N=C11845.4Semi standard non polar33892256
1H-1,2,3-Triazol-4-amine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=NN([Si](C)(C)C(C)(C)C)N=C11753.8Standard non polar33892256
1H-1,2,3-Triazol-4-amine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=NN([Si](C)(C)C(C)(C)C)N=C12146.5Standard polar33892256
1H-1,2,3-Triazol-4-amine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=NN([Si](C)(C)C(C)(C)C)N=C1)[Si](C)(C)C(C)(C)C2048.8Semi standard non polar33892256
1H-1,2,3-Triazol-4-amine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=NN([Si](C)(C)C(C)(C)C)N=C1)[Si](C)(C)C(C)(C)C2066.4Standard non polar33892256
1H-1,2,3-Triazol-4-amine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=NN([Si](C)(C)C(C)(C)C)N=C1)[Si](C)(C)C(C)(C)C1961.2Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1H-1,2,3-Triazol-4-amine GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-9000000000-81986110df15b78c70342021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1H-1,2,3-Triazol-4-amine 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 - 1H-1,2,3-Triazol-4-amine 10V, Positive-QTOFsplash10-000i-9000000000-4e6256bb02920a209ae72021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1H-1,2,3-Triazol-4-amine 20V, Positive-QTOFsplash10-0a4u-9000000000-eb122ee4cc77fe097f022021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1H-1,2,3-Triazol-4-amine 40V, Positive-QTOFsplash10-0006-9000000000-5c7a501bde3c2a806e822021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1H-1,2,3-Triazol-4-amine 10V, Negative-QTOFsplash10-001i-9000000000-a00f08a94f9269030c202021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1H-1,2,3-Triazol-4-amine 20V, Negative-QTOFsplash10-053r-9000000000-6157fc6c46008624e35c2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1H-1,2,3-Triazol-4-amine 40V, Negative-QTOFsplash10-052f-9000000000-162076d7b0c0a3975ba12021-10-12Wishart 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 NMR13C NMR Spectrum (1D, 200 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, 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 NMR1H NMR Spectrum (1D, 400 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 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 NMR1H NMR Spectrum (1D, 600 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, 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 ID10563236
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12295187
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 ]