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Showing metabocard for (4S,5S)-1,2-Dithiane-4,5-diol (HMDB0243619)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 20:52:09 UTC
Update Date2021-09-26 22:50:46 UTC
HMDB IDHMDB0243619
Secondary Accession NumbersNone
Metabolite Identification
Common Name(4S,5S)-1,2-Dithiane-4,5-diol
Descriptiontrans-4,5-Dihydroxy-1,2-dithiane belongs to the class of organic compounds known as dithianes. Dithianes are compounds containing a dithiane moiety, which is composed of a cyclohexane core structure wherein two methylene units are replaced by sulfur centres. Based on a literature review a small amount of articles have been published on trans-4,5-Dihydroxy-1,2-dithiane. This compound has been identified in human blood as reported by (PMID: 31557052 ). (4s,5s)-1,2-dithiane-4,5-diol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (4S,5S)-1,2-Dithiane-4,5-diol 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 HMDB0243619 ((4S,5S)-1,2-Dithiane-4,5-diol)


  Mrv1533004241522082D          

  8  8  0  0  0  0            999 V2000
    0.0000   -0.0000    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   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  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  3  7  1  0  0  0  0
  2  8  1  0  0  0  0
M  END
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3D MOL for HMDB0243619 ((4S,5S)-1,2-Dithiane-4,5-diol)

HMDB0243619
     RDKit          3D
(4S,5S)-1,2-Dithiane-4,5-diol
 16 16  0  0  0  0  0  0  0  0999 V2000
   -0.7589   -0.2812   -1.6690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6571    0.4223   -0.4822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7592   -0.0358    0.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0745   -0.8539    1.9326 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5811   -2.0278    1.2138 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4175   -0.9109    0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6951    0.3981    0.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4982    1.4644   -0.2762 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0703   -0.3976   -2.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8903    1.5020   -0.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4546    0.7739    0.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4023   -0.8214   -0.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4512   -0.7621    0.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4514   -1.3329   -0.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5388    0.5634    1.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2932    2.2996    0.2356 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  2  1  0
  1  9  1  0
  2 10  1  0
  3 11  1  0
  3 12  1  0
  6 13  1  0
  6 14  1  0
  7 15  1  0
  8 16  1  0
M  END
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3D SDF for HMDB0243619 ((4S,5S)-1,2-Dithiane-4,5-diol)


  Mrv1533004241522082D          

  8  8  0  0  0  0            999 V2000
    0.0000   -0.0000    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   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  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  3  7  1  0  0  0  0
  2  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0243619

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1CSSCC1O

> <INCHI_IDENTIFIER>
InChI=1S/C4H8O2S2/c5-3-1-7-8-2-4(3)6/h3-6H,1-2H2

> <INCHI_KEY>
YPGMOWHXEQDBBV-UHFFFAOYSA-N

> <FORMULA>
C4H8O2S2

> <MOLECULAR_WEIGHT>
152.23

> <EXACT_MASS>
151.996571846

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
14.171162311701647

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2-dithiane-4,5-diol

> <ALOGPS_LOGP>
-0.44

> <JCHEM_LOGP>
-0.5909905626666665

> <ALOGPS_LOGS>
-0.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.903570118541026

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.476841094082925

> <JCHEM_PKA_STRONGEST_BASIC>
-3.333359185344703

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
37.2684

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.05e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5-dihydroxy-1,2-dithiane

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0243619 ((4S,5S)-1,2-Dithiane-4,5-diol)

HMDB0243619
     RDKit          3D
(4S,5S)-1,2-Dithiane-4,5-diol
 16 16  0  0  0  0  0  0  0  0999 V2000
   -0.7589   -0.2812   -1.6690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6571    0.4223   -0.4822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7592   -0.0358    0.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0745   -0.8539    1.9326 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5811   -2.0278    1.2138 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4175   -0.9109    0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6951    0.3981    0.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4982    1.4644   -0.2762 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0703   -0.3976   -2.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8903    1.5020   -0.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4546    0.7739    0.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4023   -0.8214   -0.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4512   -0.7621    0.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4514   -1.3329   -0.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5388    0.5634    1.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2932    2.2996    0.2356 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  2  1  0
  1  9  1  0
  2 10  1  0
  3 11  1  0
  3 12  1  0
  6 13  1  0
  6 14  1  0
  7 15  1  0
  8 16  1  0
M  END
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PDB for HMDB0243619 ((4S,5S)-1,2-Dithiane-4,5-diol)

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         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   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  S   UNK     0       2.667   0.000   0.000  0.00  0.00           S+0
HETATM    6  S   UNK     0       1.334  -0.770   0.000  0.00  0.00           S+0
HETATM    7  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3    8                                                  
CONECT    3    2    4    7                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    3                                                            
CONECT    8    2                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END
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3D PDB for HMDB0243619 ((4S,5S)-1,2-Dithiane-4,5-diol)

COMPND    HMDB0243619
HETATM    1  O1  UNL     1      -0.759  -0.281  -1.669  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.657   0.422  -0.482  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.759  -0.036   0.451  1.00  0.00           C  
HETATM    4  S1  UNL     1      -1.074  -0.854   1.933  1.00  0.00           S  
HETATM    5  S2  UNL     1       0.581  -2.028   1.214  1.00  0.00           S  
HETATM    6  C3  UNL     1       1.418  -0.911   0.015  1.00  0.00           C  
HETATM    7  C4  UNL     1       0.695   0.398   0.137  1.00  0.00           C  
HETATM    8  O2  UNL     1       1.498   1.464  -0.276  1.00  0.00           O  
HETATM    9  H1  UNL     1       0.070  -0.398  -2.156  1.00  0.00           H  
HETATM   10  H2  UNL     1      -0.890   1.502  -0.724  1.00  0.00           H  
HETATM   11  H3  UNL     1      -2.455   0.774   0.727  1.00  0.00           H  
HETATM   12  H4  UNL     1      -2.402  -0.821  -0.045  1.00  0.00           H  
HETATM   13  H5  UNL     1       2.451  -0.762   0.377  1.00  0.00           H  
HETATM   14  H6  UNL     1       1.451  -1.333  -0.981  1.00  0.00           H  
HETATM   15  H7  UNL     1       0.539   0.563   1.244  1.00  0.00           H  
HETATM   16  H8  UNL     1       1.293   2.300   0.236  1.00  0.00           H  
CONECT    1    2    9
CONECT    2    3    7   10
CONECT    3    4   11   12
CONECT    4    5
CONECT    5    6
CONECT    6    7   13   14
CONECT    7    8   15
CONECT    8   16
END
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SMILES for HMDB0243619 ((4S,5S)-1,2-Dithiane-4,5-diol)

OC1CSSCC1O
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INCHI for HMDB0243619 ((4S,5S)-1,2-Dithiane-4,5-diol)

InChI=1S/C4H8O2S2/c5-3-1-7-8-2-4(3)6/h3-6H,1-2H2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
(4S,5S)-4,5-Dihydroxy-1,2-dithianeMeSH
4,5-Dihydroxy-1,2-dithianeMeSH
Chemical FormulaC4H8O2S2
Average Molecular Weight152.23
Monoisotopic Molecular Weight151.996571846
IUPAC Name1,2-dithiane-4,5-diol
Traditional Name4,5-dihydroxy-1,2-dithiane
CAS Registry NumberNot Available
SMILES
OC1CSSCC1O
InChI Identifier
InChI=1S/C4H8O2S2/c5-3-1-7-8-2-4(3)6/h3-6H,1-2H2
InChI KeyYPGMOWHXEQDBBV-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dithianes. Dithianes are compounds containing a dithiane moiety, which is composed of a cyclohexane core structure wherein two methylene units are replaced by sulfur centres.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDithianes
Sub ClassNot Available
Direct ParentDithianes
Alternative Parents
Substituents
  • 1,2-dithiane
  • Secondary alcohol
  • Organic disulfide
  • 1,2-diol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • 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-0.44ALOGPS
logP-0.59ChemAxon
logS-0.33ALOGPS
pKa (Strongest Acidic)13.48ChemAxon
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity37.27 m³·mol⁻¹ChemAxon
Polarizability14.17 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]+129.11430932474
DeepCCS[M-H]-127.07530932474
DeepCCS[M-2H]-162.62530932474
DeepCCS[M+Na]+137.38130932474
AllCCS[M+H]+131.332859911
AllCCS[M+H-H2O]+126.732859911
AllCCS[M+NH4]+135.532859911
AllCCS[M+Na]+136.832859911
AllCCS[M-H]-131.932859911
AllCCS[M+Na-2H]-134.532859911
AllCCS[M+HCOO]-137.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(4S,5S)-1,2-Dithiane-4,5-diolOC1CSSCC1O2524.0Standard polar33892256
(4S,5S)-1,2-Dithiane-4,5-diolOC1CSSCC1O1308.8Standard non polar33892256
(4S,5S)-1,2-Dithiane-4,5-diolOC1CSSCC1O1353.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (4S,5S)-1,2-Dithiane-4,5-diol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9100000000-07b635d2c53dde04685d2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (4S,5S)-1,2-Dithiane-4,5-diol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (4S,5S)-1,2-Dithiane-4,5-diol GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (4S,5S)-1,2-Dithiane-4,5-diol GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (4S,5S)-1,2-Dithiane-4,5-diol GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (4S,5S)-1,2-Dithiane-4,5-diol GC-MS (TBDMS_2_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (4S,5S)-1,2-Dithiane-4,5-diol 10V, Positive-QTOFsplash10-0f89-0900000000-9d158d9dcd42330f9ffb2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (4S,5S)-1,2-Dithiane-4,5-diol 20V, Positive-QTOFsplash10-0ufr-9800000000-e16768009745316a92932021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (4S,5S)-1,2-Dithiane-4,5-diol 40V, Positive-QTOFsplash10-0005-9000000000-f587e73e7f197f3b3fec2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (4S,5S)-1,2-Dithiane-4,5-diol 10V, Negative-QTOFsplash10-0udl-8900000000-f79cebe8184593326db92021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (4S,5S)-1,2-Dithiane-4,5-diol 20V, Negative-QTOFsplash10-0229-9100000000-51e26c89a14acf2718252021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (4S,5S)-1,2-Dithiane-4,5-diol 40V, Negative-QTOFsplash10-0ab9-9000000000-154ea92ffa4b7dd57eb92021-10-12Wishart 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 ID25754
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound27682
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 ]