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Showing metabocard for 2-Imidazolidone (HMDB0245173)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:16:15 UTC
Update Date2021-09-26 22:53:29 UTC
HMDB IDHMDB0245173
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-Imidazolidone
Description2-Imidazolidone, also known as 1,3-ethyleneurea, belongs to the class of organic compounds known as imidazolines. These are organic compounds containing an imidazoline ring, which is an unsaturated ring (derived from imidazole) with two nitrogen atoms at positions 1 and 3 respectively, and containing only one CN double bond. Based on a literature review very few articles have been published on 2-Imidazolidone. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-imidazolidone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Imidazolidone 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 HMDB0245173 (2-Imidazolidone)


  Mrv1572004191602432D          

  6  6  0  0  0  0            999 V2000
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  3  1  0  0  0  0
M  END
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3D MOL for HMDB0245173 (2-Imidazolidone)

HMDB0245173
     RDKit          3D
2-Imidazolidone
 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4082   -0.0504    0.7362 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0561    0.1119    0.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2763    1.0357    0.8134 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0289    0.9008    0.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0303   -0.5470   -0.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3610   -0.7231   -0.5396 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1205   -0.1092    0.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0416    1.5027   -0.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8491    1.1444    0.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7138   -0.7438   -1.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2897   -1.1978    0.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7311   -1.3241   -1.2798 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  1  0
  5  6  1  0
  6  2  1  0
  1  7  1  0
  4  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  6 12  1  0
M  END
Download

3D SDF for HMDB0245173 (2-Imidazolidone)


  Mrv1572004191602432D          

  6  6  0  0  0  0            999 V2000
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  3  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245173

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=NCCN1

> <INCHI_IDENTIFIER>
InChI=1S/C3H6N2O/c6-3-4-1-2-5-3/h1-2H2,(H2,4,5,6)

> <INCHI_KEY>
YAMHXTCMCPHKLN-UHFFFAOYSA-N

> <FORMULA>
C3H6N2O

> <MOLECULAR_WEIGHT>
86.094

> <EXACT_MASS>
86.048012821

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
8.1998047454889

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5-dihydro-1H-imidazol-2-ol

> <ALOGPS_LOGP>
-1.01

> <JCHEM_LOGP>
-1.8022289387220154

> <ALOGPS_LOGS>
-0.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.7702326236146453

> <JCHEM_PKA_STRONGEST_BASIC>
15.0000000003984

> <JCHEM_POLAR_SURFACE_AREA>
44.620000000000005

> <JCHEM_REFRACTIVITY>
21.488699999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.54e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5-dihydro-1H-imidazol-2-ol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0245173 (2-Imidazolidone)

HMDB0245173
     RDKit          3D
2-Imidazolidone
 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4082   -0.0504    0.7362 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0561    0.1119    0.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2763    1.0357    0.8134 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0289    0.9008    0.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0303   -0.5470   -0.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3610   -0.7231   -0.5396 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1205   -0.1092    0.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0416    1.5027   -0.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8491    1.1444    0.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7138   -0.7438   -1.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2897   -1.1978    0.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7311   -1.3241   -1.2798 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  1  0
  5  6  1  0
  6  2  1  0
  1  7  1  0
  4  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  6 12  1  0
M  END
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PDB for HMDB0245173 (2-Imidazolidone)

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       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      -0.186   1.175   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0       2.306   1.175   0.000  0.00  0.00           N+0
HETATM    6  O   UNK     0       1.060   3.620   0.000  0.00  0.00           O+0
CONECT    1    2    4                                                       
CONECT    2    1    5                                                       
CONECT    3    4    5    6                                                  
CONECT    4    1    3                                                       
CONECT    5    2    3                                                       
CONECT    6    3                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   12    0
END
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3D PDB for HMDB0245173 (2-Imidazolidone)

COMPND    HMDB0245173
HETATM    1  O1  UNL     1       2.408  -0.050   0.736  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.056   0.112   0.370  1.00  0.00           C  
HETATM    3  N1  UNL     1       0.276   1.036   0.813  1.00  0.00           N  
HETATM    4  C2  UNL     1      -1.029   0.901   0.228  1.00  0.00           C  
HETATM    5  C3  UNL     1      -1.030  -0.547  -0.197  1.00  0.00           C  
HETATM    6  N2  UNL     1       0.361  -0.723  -0.540  1.00  0.00           N  
HETATM    7  H1  UNL     1       3.121  -0.109   0.012  1.00  0.00           H  
HETATM    8  H2  UNL     1      -1.042   1.503  -0.696  1.00  0.00           H  
HETATM    9  H3  UNL     1      -1.849   1.144   0.924  1.00  0.00           H  
HETATM   10  H4  UNL     1      -1.714  -0.744  -1.041  1.00  0.00           H  
HETATM   11  H5  UNL     1      -1.290  -1.198   0.670  1.00  0.00           H  
HETATM   12  H6  UNL     1       0.731  -1.324  -1.280  1.00  0.00           H  
CONECT    1    2    7
CONECT    2    3    3    6
CONECT    3    4
CONECT    4    5    8    9
CONECT    5    6   10   11
CONECT    6   12
END
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SMILES for HMDB0245173 (2-Imidazolidone)

OC1=NCCN1
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INCHI for HMDB0245173 (2-Imidazolidone)

InChI=1S/C3H6N2O/c6-3-4-1-2-5-3/h1-2H2,(H2,4,5,6)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1,3-EthyleneureaChEBI
2-ImidazolidinoneChEBI
2-OxoimidazolidineChEBI
2-OxomidazolidineChEBI
Ethylene ureaChEBI
EthyleneureaChEBI
Imidazolid-2-oneChEBI
MonoethyleneureaChEBI
N,N'-ethyleneureaChEBI
Imidazolidin-2-oneHMDB
2-ImidazolidoneChEBI
Chemical FormulaC3H6N2O
Average Molecular Weight86.094
Monoisotopic Molecular Weight86.048012821
IUPAC Name4,5-dihydro-1H-imidazol-2-ol
Traditional Name4,5-dihydro-1H-imidazol-2-ol
CAS Registry NumberNot Available
SMILES
OC1=NCCN1
InChI Identifier
InChI=1S/C3H6N2O/c6-3-4-1-2-5-3/h1-2H2,(H2,4,5,6)
InChI KeyYAMHXTCMCPHKLN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as imidazolines. These are organic compounds containing an imidazoline ring, which is an unsaturated ring (derived from imidazole) with two nitrogen atoms at positions 1 and 3 respectively, and containing only one CN double bond.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzolines
Sub ClassImidazolines
Direct ParentImidazolines
Alternative Parents
Substituents
  • 2-imidazoline
  • Isourea
  • Azacycle
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Carboximidamide
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
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-1ALOGPS
logP-1.8ChemAxon
logS-0.06ALOGPS
pKa (Strongest Acidic)-1.8ChemAxon
pKa (Strongest Basic)15ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area44.62 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity21.49 m³·mol⁻¹ChemAxon
Polarizability8.2 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]+121.15330932474
DeepCCS[M-H]-118.39330932474
DeepCCS[M-2H]-154.65730932474
DeepCCS[M+Na]+129.25430932474
AllCCS[M+H]+119.032859911
AllCCS[M+H-H2O]+113.932859911
AllCCS[M+NH4]+123.832859911
AllCCS[M+Na]+125.232859911
AllCCS[M-H]-117.332859911
AllCCS[M+Na-2H]-121.232859911
AllCCS[M+HCOO]-125.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-ImidazolidoneOC1=NCCN12250.9Standard polar33892256
2-ImidazolidoneOC1=NCCN11065.5Standard non polar33892256
2-ImidazolidoneOC1=NCCN11344.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Imidazolidone,2TMS,isomer #1C[Si](C)(C)OC1=NCCN1[Si](C)(C)C1341.6Semi standard non polar33892256
2-Imidazolidone,2TMS,isomer #1C[Si](C)(C)OC1=NCCN1[Si](C)(C)C1316.1Standard non polar33892256
2-Imidazolidone,2TMS,isomer #1C[Si](C)(C)OC1=NCCN1[Si](C)(C)C1958.8Standard polar33892256
2-Imidazolidone,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=NCCN1[Si](C)(C)C(C)(C)C1753.0Semi standard non polar33892256
2-Imidazolidone,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=NCCN1[Si](C)(C)C(C)(C)C1699.3Standard non polar33892256
2-Imidazolidone,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=NCCN1[Si](C)(C)C(C)(C)C2136.7Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Imidazolidone GC-MS (Non-derivatized) - 70eV, Positivesplash10-000i-9000000000-159808e82376925afc882021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Imidazolidone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Imidazolidone GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Imidazolidone GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Imidazolidone GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Imidazolidone GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Imidazolidone 10V, Positive-QTOFsplash10-000i-9000000000-de19af8c22bec2f18e4a2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Imidazolidone 20V, Positive-QTOFsplash10-000i-9000000000-ef6ead0291f3f324d6852016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Imidazolidone 40V, Positive-QTOFsplash10-0006-9000000000-b3dc2f367e6533db9e322016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Imidazolidone 10V, Negative-QTOFsplash10-000l-9000000000-bc2295b06a97ae8e5dec2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Imidazolidone 20V, Negative-QTOFsplash10-0006-9000000000-f0f80abcd87e7d7478fa2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Imidazolidone 40V, Negative-QTOFsplash10-0006-9000000000-0868ddece21cba62980f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Imidazolidone 10V, Positive-QTOFsplash10-000i-9000000000-bb0682993e26bfc3e25a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Imidazolidone 20V, Positive-QTOFsplash10-000i-9000000000-cdc754b255051572e1142021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Imidazolidone 40V, Positive-QTOFsplash10-0006-9000000000-3a2cada0e3f9381e64412021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Imidazolidone 10V, Negative-QTOFsplash10-014r-9000000000-5932cb393e44347c99622021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Imidazolidone 20V, Negative-QTOFsplash10-014i-9000000000-fd61f3b7fbd9e652ada42021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Imidazolidone 40V, Negative-QTOFsplash10-0006-9000000000-42c1278cc43b87a459be2021-10-12Wishart 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 ID8142
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound8453
PDB IDNot Available
ChEBI ID37001
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1177001
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 ]