Hmdb loader

Showing metabocard for 2-Ethyl-2-oxazoline (HMDB0245112)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:12:58 UTC
Update Date2021-09-26 22:53:22 UTC
HMDB IDHMDB0245112
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-Ethyl-2-oxazoline
Description2-ethyl-4,5-dihydro-1,3-oxazole belongs to the class of organic compounds known as oxazolines. These are organic compounds containing 1,3-oxazoline, a five-membered ring with a nitrogen and an oxygen atoms at the 1- and 3-position, respectively. Additionally, it contains two double bonds. Based on a literature review very few articles have been published on 2-ethyl-4,5-dihydro-1,3-oxazole. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-ethyl-2-oxazoline is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Ethyl-2-oxazoline 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
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0245112 (2-Ethyl-2-oxazoline)


  Mrv1572004191602352D          

  7  7  0  0  0  0            999 V2000
    1.2822    2.3518    0.0000 C   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
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   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
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  4  1  0  0  0  0
  7  5  1  0  0  0  0
M  END
Download

3D MOL for HMDB0245112 (2-Ethyl-2-oxazoline)

HMDB0245112
     RDKit          3D
2-Ethyl-2-oxazoline
 16 16  0  0  0  0  0  0  0  0999 V2000
    2.3694    0.2875    0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4780   -0.5951   -0.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0618   -0.2101   -0.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3637    0.7352    0.4651 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7880    0.8248    0.3915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1585   -0.5336   -0.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0157   -0.8188   -0.9499 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2861    0.4967   -0.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.1987    1.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8163    1.2497    0.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6188   -1.6672   -0.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7223   -0.4628   -1.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0357    1.5924   -0.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2785    1.0354    1.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2208   -1.2550    0.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0797   -0.4805   -0.7722 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  7  1  0
  7  3  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  5 13  1  0
  5 14  1  0
  6 15  1  0
  6 16  1  0
M  END
Download

3D SDF for HMDB0245112 (2-Ethyl-2-oxazoline)


  Mrv1572004191602352D          

  7  7  0  0  0  0            999 V2000
    1.2822    2.3518    0.0000 C   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
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   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
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  4  1  0  0  0  0
  7  5  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245112

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC1=NCCO1

> <INCHI_IDENTIFIER>
InChI=1S/C5H9NO/c1-2-5-6-3-4-7-5/h2-4H2,1H3

> <INCHI_KEY>
NYEZZYQZRQDLEH-UHFFFAOYSA-N

> <FORMULA>
C5H9NO

> <MOLECULAR_WEIGHT>
99.133

> <EXACT_MASS>
99.068413914

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
10.933132016718133

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-ethyl-4,5-dihydro-1,3-oxazole

> <ALOGPS_LOGP>
1.00

> <JCHEM_LOGP>
0.6548301576666667

> <ALOGPS_LOGS>
-0.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.320625660789272

> <JCHEM_POLAR_SURFACE_AREA>
21.59

> <JCHEM_REFRACTIVITY>
27.2934

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.54e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-ethyl-4,5-dihydro-1,3-oxazole

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0245112 (2-Ethyl-2-oxazoline)

HMDB0245112
     RDKit          3D
2-Ethyl-2-oxazoline
 16 16  0  0  0  0  0  0  0  0999 V2000
    2.3694    0.2875    0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4780   -0.5951   -0.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0618   -0.2101   -0.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3637    0.7352    0.4651 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7880    0.8248    0.3915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1585   -0.5336   -0.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0157   -0.8188   -0.9499 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2861    0.4967   -0.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.1987    1.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8163    1.2497    0.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6188   -1.6672   -0.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7223   -0.4628   -1.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0357    1.5924   -0.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2785    1.0354    1.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2208   -1.2550    0.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0797   -0.4805   -0.7722 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  7  1  0
  7  3  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  5 13  1  0
  5 14  1  0
  6 15  1  0
  6 16  1  0
M  END
Download

PDB for HMDB0245112 (2-Ethyl-2-oxazoline)

HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         0                                  
HETATM    1  C   UNK     0       2.393   4.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -0.186   1.175   0.000  0.00  0.00           N+0
HETATM    7  O   UNK     0       2.306   1.175   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    5                                                       
CONECT    3    4    6                                                       
CONECT    4    3    7                                                       
CONECT    5    2    6    7                                                  
CONECT    6    3    5                                                       
CONECT    7    4    5                                                       
MASTER        0    0    0    0    0    0    0    0    7    0   14    0
END
Download

3D PDB for HMDB0245112 (2-Ethyl-2-oxazoline)

COMPND    HMDB0245112
HETATM    1  C1  UNL     1       2.369   0.287   0.364  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.478  -0.595  -0.492  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.062  -0.210  -0.308  1.00  0.00           C  
HETATM    4  N1  UNL     1      -0.364   0.735   0.465  1.00  0.00           N  
HETATM    5  C4  UNL     1      -1.788   0.825   0.391  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.159  -0.534  -0.164  1.00  0.00           C  
HETATM    7  O1  UNL     1      -1.016  -0.819  -0.950  1.00  0.00           O  
HETATM    8  H1  UNL     1       3.286   0.497  -0.223  1.00  0.00           H  
HETATM    9  H2  UNL     1       2.588  -0.199   1.331  1.00  0.00           H  
HETATM   10  H3  UNL     1       1.816   1.250   0.549  1.00  0.00           H  
HETATM   11  H4  UNL     1       1.619  -1.667  -0.244  1.00  0.00           H  
HETATM   12  H5  UNL     1       1.722  -0.463  -1.584  1.00  0.00           H  
HETATM   13  H6  UNL     1      -2.036   1.592  -0.384  1.00  0.00           H  
HETATM   14  H7  UNL     1      -2.278   1.035   1.357  1.00  0.00           H  
HETATM   15  H8  UNL     1      -2.221  -1.255   0.665  1.00  0.00           H  
HETATM   16  H9  UNL     1      -3.080  -0.480  -0.772  1.00  0.00           H  
CONECT    1    2    8    9   10
CONECT    2    3   11   12
CONECT    3    4    4    7
CONECT    4    5
CONECT    5    6   13   14
CONECT    6    7   15   16
END
Download

SMILES for HMDB0245112 (2-Ethyl-2-oxazoline)

CCC1=NCCO1
Download

INCHI for HMDB0245112 (2-Ethyl-2-oxazoline)

InChI=1S/C5H9NO/c1-2-5-6-3-4-7-5/h2-4H2,1H3
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-Ethyl-2-oxazolineMeSH
Chemical FormulaC5H9NO
Average Molecular Weight99.133
Monoisotopic Molecular Weight99.068413914
IUPAC Name2-ethyl-4,5-dihydro-1,3-oxazole
Traditional Name2-ethyl-4,5-dihydro-1,3-oxazole
CAS Registry NumberNot Available
SMILES
CCC1=NCCO1
InChI Identifier
InChI=1S/C5H9NO/c1-2-5-6-3-4-7-5/h2-4H2,1H3
InChI KeyNYEZZYQZRQDLEH-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as oxazolines. These are organic compounds containing 1,3-oxazoline, a five-membered ring with a nitrogen and an oxygen atoms at the 1- and 3-position, respectively. Additionally, it contains two double bonds.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzolines
Sub ClassOxazolines
Direct ParentOxazolines
Alternative Parents
Substituents
  • Oxazoline
  • Imido ester
  • Oxacycle
  • Azacycle
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic 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
logP1ALOGPS
logP0.65ChemAxon
logS-0.81ALOGPS
pKa (Strongest Basic)4.32ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area21.59 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity27.29 m³·mol⁻¹ChemAxon
Polarizability10.93 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]+126.70830932474
DeepCCS[M-H]-124.77430932474
DeepCCS[M-2H]-160.47730932474
DeepCCS[M+Na]+135.05330932474
AllCCS[M+H]+120.232859911
AllCCS[M+H-H2O]+115.232859911
AllCCS[M+NH4]+124.832859911
AllCCS[M+Na]+126.232859911
AllCCS[M-H]-121.832859911
AllCCS[M+Na-2H]-125.032859911
AllCCS[M+HCOO]-128.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Ethyl-2-oxazolineCCC1=NCCO11503.8Standard polar33892256
2-Ethyl-2-oxazolineCCC1=NCCO1740.2Standard non polar33892256
2-Ethyl-2-oxazolineCCC1=NCCO1835.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Ethyl-2-oxazoline GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-9000000000-8034db7f35dd4d5580ea2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Ethyl-2-oxazoline 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-Ethyl-2-oxazoline 10V, Positive-QTOFsplash10-0udi-0900000000-445bcc8976a9f6f162ce2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethyl-2-oxazoline 20V, Positive-QTOFsplash10-0udi-9800000000-cae776cbe5ffefb9a7c42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethyl-2-oxazoline 40V, Positive-QTOFsplash10-0006-9000000000-8fd854e47fd29eba1d542016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethyl-2-oxazoline 10V, Negative-QTOFsplash10-0002-9000000000-ded8ea3bf7e80d0668ea2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethyl-2-oxazoline 20V, Negative-QTOFsplash10-00kb-9000000000-381966098461b3787bb02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethyl-2-oxazoline 40V, Negative-QTOFsplash10-0uxr-9000000000-0d5a6d1b21cf0efab67c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethyl-2-oxazoline 10V, Negative-QTOFsplash10-0002-9000000000-f1962da36c64af4c9db02021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethyl-2-oxazoline 20V, Negative-QTOFsplash10-007k-9000000000-036c538c25eb342306622021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethyl-2-oxazoline 40V, Negative-QTOFsplash10-0006-9000000000-36239f1c35e575193deb2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethyl-2-oxazoline 10V, Positive-QTOFsplash10-0f8c-9400000000-2f054e8374cf95ea74b82021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethyl-2-oxazoline 20V, Positive-QTOFsplash10-0ue9-9400000000-47f1bee76b32a0ec162a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethyl-2-oxazoline 40V, Positive-QTOFsplash10-0006-9000000000-794fe50fc8d96a759c162021-10-12Wishart 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 ID59786
KEGG Compound IDNot Available
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 ]