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Showing metabocard for 2-(2-Aminoethyl)thiazole (HMDB0245320)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:24:11 UTC
Update Date2021-09-26 22:53:44 UTC
HMDB IDHMDB0245320
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-(2-Aminoethyl)thiazole
Description2-(1,3-thiazol-2-yl)ethan-1-amine, also known as 2-(2-aminoethyl)thiazole, belongs to the class of organic compounds known as 2-arylethylamines. These are primary amines that have the general formula RCCNH2, where R is an organic group. Based on a literature review very few articles have been published on 2-(1,3-thiazol-2-yl)ethan-1-amine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-(2-aminoethyl)thiazole is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-(2-Aminoethyl)thiazole 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 HMDB0245320 (2-(2-Aminoethyl)thiazole)


  Mrv1652309112100242D          

  8  8  0  0  0  0            999 V2000
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 S   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
    1.2352    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    3.1768    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
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
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3D MOL for HMDB0245320 (2-(2-Aminoethyl)thiazole)

HMDB0245320
     RDKit          3D
2-(2-Aminoethyl)thiazole
 16 16  0  0  0  0  0  0  0  0999 V2000
   -1.6813    0.9284    0.7005 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8280   -0.4781    0.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9836   -0.7207   -0.8702 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4350   -0.3707   -0.4754 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0450    0.7943   -0.5630 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2790    0.9168   -0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8945   -0.2114    0.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6465   -1.3691    0.1909 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1494    1.5243   -0.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0049    1.0940    1.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3794   -1.0700    1.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8698   -0.7575    0.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2289   -0.0857   -1.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9691   -1.7706   -1.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8631    1.8740   -0.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9312   -0.2980    0.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  4  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  3 13  1  0
  3 14  1  0
  6 15  1  0
  7 16  1  0
M  END
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3D SDF for HMDB0245320 (2-(2-Aminoethyl)thiazole)


  Mrv1652309112100242D          

  8  8  0  0  0  0            999 V2000
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 S   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
    1.2352    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    3.1768    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
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245320

> <DATABASE_NAME>
hmdb

> <SMILES>
NCCC1=NC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C5H8N2S/c6-2-1-5-7-3-4-8-5/h3-4H,1-2,6H2

> <INCHI_KEY>
TWZOYAWHWDRMEZ-UHFFFAOYSA-N

> <FORMULA>
C5H8N2S

> <MOLECULAR_WEIGHT>
128.19

> <EXACT_MASS>
128.04081944

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
13.44069003106266

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(1,3-thiazol-2-yl)ethan-1-amine

> <ALOGPS_LOGP>
0.28

> <JCHEM_LOGP>
0.06798622066666674

> <ALOGPS_LOGS>
-1.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.401525322676253

> <JCHEM_POLAR_SURFACE_AREA>
38.91

> <JCHEM_REFRACTIVITY>
33.7662

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.22e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-thiazoleethanamine

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0245320 (2-(2-Aminoethyl)thiazole)

HMDB0245320
     RDKit          3D
2-(2-Aminoethyl)thiazole
 16 16  0  0  0  0  0  0  0  0999 V2000
   -1.6813    0.9284    0.7005 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8280   -0.4781    0.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9836   -0.7207   -0.8702 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4350   -0.3707   -0.4754 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0450    0.7943   -0.5630 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2790    0.9168   -0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8945   -0.2114    0.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6465   -1.3691    0.1909 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1494    1.5243   -0.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0049    1.0940    1.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3794   -1.0700    1.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8698   -0.7575    0.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2289   -0.0857   -1.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9691   -1.7706   -1.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8631    1.8740   -0.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9312   -0.2980    0.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  4  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  3 13  1  0
  3 14  1  0
  6 15  1  0
  7 16  1  0
M  END
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PDB for HMDB0245320 (2-(2-Aminoethyl)thiazole)

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       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    3  S   UNK     0      -0.186   1.175   0.000  0.00  0.00           S+0
HETATM    4  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       2.306   1.175   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.393   4.390   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       2.393   5.930   0.000  0.00  0.00           N+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4    1                                                       
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END
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3D PDB for HMDB0245320 (2-(2-Aminoethyl)thiazole)

COMPND    HMDB0245320
HETATM    1  N1  UNL     1      -1.681   0.928   0.700  1.00  0.00           N  
HETATM    2  C1  UNL     1      -1.828  -0.478   0.356  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.984  -0.721  -0.870  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.435  -0.371  -0.475  1.00  0.00           C  
HETATM    5  N2  UNL     1       1.045   0.794  -0.563  1.00  0.00           N  
HETATM    6  C4  UNL     1       2.279   0.917  -0.173  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.895  -0.211   0.323  1.00  0.00           C  
HETATM    8  S1  UNL     1       1.646  -1.369   0.191  1.00  0.00           S  
HETATM    9  H1  UNL     1      -2.149   1.524  -0.027  1.00  0.00           H  
HETATM   10  H2  UNL     1      -2.005   1.094   1.656  1.00  0.00           H  
HETATM   11  H3  UNL     1      -1.379  -1.070   1.180  1.00  0.00           H  
HETATM   12  H4  UNL     1      -2.870  -0.757   0.136  1.00  0.00           H  
HETATM   13  H5  UNL     1      -1.229  -0.086  -1.719  1.00  0.00           H  
HETATM   14  H6  UNL     1      -0.969  -1.771  -1.195  1.00  0.00           H  
HETATM   15  H7  UNL     1       2.863   1.874  -0.217  1.00  0.00           H  
HETATM   16  H8  UNL     1       3.931  -0.298   0.698  1.00  0.00           H  
CONECT    1    2    9   10
CONECT    2    3   11   12
CONECT    3    4   13   14
CONECT    4    5    5    8
CONECT    5    6
CONECT    6    7    7   15
CONECT    7    8   16
END
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SMILES for HMDB0245320 (2-(2-Aminoethyl)thiazole)

NCCC1=NC=CS1
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INCHI for HMDB0245320 (2-(2-Aminoethyl)thiazole)

InChI=1S/C5H8N2S/c6-2-1-5-7-3-4-8-5/h3-4H,1-2,6H2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-(2-Aminoethyl)thiazoleKegg
2-(2-Aminoethyl)thiazole dihydrochlorideMeSH
2-(2-Thiazolyl)ethylamineMeSH
2-ThiazolylethylamineMeSH
SK And F 7181 a2MeSH
SK And F-7181 a2MeSH
Chemical FormulaC5H8N2S
Average Molecular Weight128.19
Monoisotopic Molecular Weight128.04081944
IUPAC Name2-(1,3-thiazol-2-yl)ethan-1-amine
Traditional Name2-thiazoleethanamine
CAS Registry NumberNot Available
SMILES
NCCC1=NC=CS1
InChI Identifier
InChI=1S/C5H8N2S/c6-2-1-5-7-3-4-8-5/h3-4H,1-2,6H2
InChI KeyTWZOYAWHWDRMEZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 2-arylethylamines. These are primary amines that have the general formula RCCNH2, where R is an organic group.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAmines
Direct Parent2-arylethylamines
Alternative Parents
Substituents
  • 2-arylethylamine
  • Aralkylamine
  • Heteroaromatic compound
  • Thiazole
  • Azole
  • Azacycle
  • Organoheterocyclic compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary aliphatic amine
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Not AvailableNot 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
logP0.28ALOGPS
logP0.068ChemAxon
logS-1.5ALOGPS
pKa (Strongest Basic)9.4ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area38.91 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity33.77 m³·mol⁻¹ChemAxon
Polarizability13.44 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+130.13130932474
DeepCCS[M-H]-128.16930932474
DeepCCS[M-2H]-163.60530932474
DeepCCS[M+Na]+137.84530932474
AllCCS[M+H]+127.232859911
AllCCS[M+H-H2O]+122.632859911
AllCCS[M+NH4]+131.532859911
AllCCS[M+Na]+132.732859911
AllCCS[M-H]-127.232859911
AllCCS[M+Na-2H]-129.932859911
AllCCS[M+HCOO]-132.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-(2-Aminoethyl)thiazoleNCCC1=NC=CS11805.0Standard polar33892256
2-(2-Aminoethyl)thiazoleNCCC1=NC=CS11131.3Standard non polar33892256
2-(2-Aminoethyl)thiazoleNCCC1=NC=CS11108.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-(2-Aminoethyl)thiazole,1TMS,isomer #1C[Si](C)(C)NCCC1=NC=CS11399.7Semi standard non polar33892256
2-(2-Aminoethyl)thiazole,1TMS,isomer #1C[Si](C)(C)NCCC1=NC=CS11441.8Standard non polar33892256
2-(2-Aminoethyl)thiazole,1TMS,isomer #1C[Si](C)(C)NCCC1=NC=CS11832.2Standard polar33892256
2-(2-Aminoethyl)thiazole,2TMS,isomer #1C[Si](C)(C)N(CCC1=NC=CS1)[Si](C)(C)C1613.6Semi standard non polar33892256
2-(2-Aminoethyl)thiazole,2TMS,isomer #1C[Si](C)(C)N(CCC1=NC=CS1)[Si](C)(C)C1682.2Standard non polar33892256
2-(2-Aminoethyl)thiazole,2TMS,isomer #1C[Si](C)(C)N(CCC1=NC=CS1)[Si](C)(C)C1784.6Standard polar33892256
2-(2-Aminoethyl)thiazole,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCC1=NC=CS11607.3Semi standard non polar33892256
2-(2-Aminoethyl)thiazole,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCC1=NC=CS11693.4Standard non polar33892256
2-(2-Aminoethyl)thiazole,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCC1=NC=CS11962.9Standard polar33892256
2-(2-Aminoethyl)thiazole,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(CCC1=NC=CS1)[Si](C)(C)C(C)(C)C1978.1Semi standard non polar33892256
2-(2-Aminoethyl)thiazole,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(CCC1=NC=CS1)[Si](C)(C)C(C)(C)C2108.1Standard non polar33892256
2-(2-Aminoethyl)thiazole,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(CCC1=NC=CS1)[Si](C)(C)C(C)(C)C1967.4Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-(2-Aminoethyl)thiazole GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-9200000000-496b52c154f3a519a6632021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-(2-Aminoethyl)thiazole 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 - 2-(2-Aminoethyl)thiazole 10V, Positive-QTOFsplash10-03di-0900000000-04c137280a8a263525012021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(2-Aminoethyl)thiazole 20V, Positive-QTOFsplash10-03di-0900000000-e3b09f2ac8ced4be2b132021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(2-Aminoethyl)thiazole 40V, Positive-QTOFsplash10-0a4s-9000000000-4b649168ab4ef0818d742021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(2-Aminoethyl)thiazole 10V, Negative-QTOFsplash10-004i-3900000000-6b1d45a17599ba59154a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(2-Aminoethyl)thiazole 20V, Negative-QTOFsplash10-0a4i-9000000000-bfa1355b76f0485fbc732021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(2-Aminoethyl)thiazole 40V, Negative-QTOFsplash10-014i-9000000000-059103868cc75f6fcddd2021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart 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 ID79076
KEGG Compound IDC17927
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
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 ]