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Showing metabocard for 2-Hydroxyethyl disulfide (HMDB0245158)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:15:26 UTC
Update Date2021-09-26 22:53:27 UTC
HMDB IDHMDB0245158
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-Hydroxyethyl disulfide
Description2-Hydroxyethyl Disulfide, also known as 2,2'-dithiobisethanol or 3,4-dithia-1,6-hexanediol, belongs to the class of organic compounds known as dialkyldisulfides. These are organic compounds containing a disulfide group R-SS-R' where R and R' are both alkyl groups. Based on a literature review a significant number of articles have been published on 2-Hydroxyethyl Disulfide. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-hydroxyethyl disulfide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Hydroxyethyl disulfide 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 HMDB0245158 (2-Hydroxyethyl disulfide)


  Mrv0541 02231216142D          

  8  7  0  0  0  0            999 V2000
    1.0461    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
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3D MOL for HMDB0245158 (2-Hydroxyethyl disulfide)

HMDB0245158
     RDKit          3D
2-Hydroxyethyl disulfide
 18 17  0  0  0  0  0  0  0  0999 V2000
    3.4956   -0.0035    1.5394 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9180   -0.3185    0.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9100    0.7274   -0.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5640    0.9072    1.0793 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6020   -0.8487    1.1123 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9480   -0.8114   -0.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9893    0.2400    0.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5547    0.0037    1.5038 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4826   -0.1003    1.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7473   -0.3226   -0.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5149   -1.3371    0.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4496    1.6987   -0.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4803    0.4197   -1.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4751   -1.8002    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5746   -0.7060   -1.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5865    1.2651    0.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8056    0.1549   -0.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0261    0.8317    1.8104 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
  1  9  1  0
  2 10  1  0
  2 11  1  0
  3 12  1  0
  3 13  1  0
  6 14  1  0
  6 15  1  0
  7 16  1  0
  7 17  1  0
  8 18  1  0
M  END
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3D SDF for HMDB0245158 (2-Hydroxyethyl disulfide)


  Mrv0541 02231216142D          

  8  7  0  0  0  0            999 V2000
    1.0461    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245158

> <DATABASE_NAME>
hmdb

> <SMILES>
OCCSSCCO

> <INCHI_IDENTIFIER>
InChI=1S/C4H10O2S2/c5-1-3-7-8-4-2-6/h5-6H,1-4H2

> <INCHI_KEY>
KYNFOMQIXZUKRK-UHFFFAOYSA-N

> <FORMULA>
C4H10O2S2

> <MOLECULAR_WEIGHT>
154.251

> <EXACT_MASS>
154.012220944

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
15.96134738005352

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2-hydroxyethyl)disulfanyl]ethan-1-ol

> <ALOGPS_LOGP>
-0.03

> <JCHEM_LOGP>
-0.5389997593333334

> <ALOGPS_LOGS>
-0.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.741314463593525

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.137789129217168

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6068605147769848

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
39.897

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.65e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxyethyl disulfide

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0245158 (2-Hydroxyethyl disulfide)

HMDB0245158
     RDKit          3D
2-Hydroxyethyl disulfide
 18 17  0  0  0  0  0  0  0  0999 V2000
    3.4956   -0.0035    1.5394 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9180   -0.3185    0.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9100    0.7274   -0.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5640    0.9072    1.0793 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6020   -0.8487    1.1123 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9480   -0.8114   -0.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9893    0.2400    0.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5547    0.0037    1.5038 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4826   -0.1003    1.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7473   -0.3226   -0.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5149   -1.3371    0.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4496    1.6987   -0.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4803    0.4197   -1.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4751   -1.8002    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5746   -0.7060   -1.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5865    1.2651    0.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8056    0.1549   -0.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0261    0.8317    1.8104 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
  1  9  1  0
  2 10  1  0
  2 11  1  0
  3 12  1  0
  3 13  1  0
  6 14  1  0
  6 15  1  0
  7 16  1  0
  7 17  1  0
  8 18  1  0
M  END
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PDB for HMDB0245158 (2-Hydroxyethyl disulfide)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0       1.953   2.667   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    4  S   UNK     0       5.954   3.437   0.000  0.00  0.00           S+0
HETATM    5  S   UNK     0       7.287   2.667   0.000  0.00  0.00           S+0
HETATM    6  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      11.288   3.437   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for HMDB0245158 (2-Hydroxyethyl disulfide)

COMPND    HMDB0245158
HETATM    1  O1  UNL     1       3.496  -0.004   1.539  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.918  -0.318   0.310  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.910   0.727  -0.093  1.00  0.00           C  
HETATM    4  S1  UNL     1       0.564   0.907   1.079  1.00  0.00           S  
HETATM    5  S2  UNL     1      -0.602  -0.849   1.112  1.00  0.00           S  
HETATM    6  C3  UNL     1      -1.948  -0.811  -0.076  1.00  0.00           C  
HETATM    7  C4  UNL     1      -2.989   0.240   0.254  1.00  0.00           C  
HETATM    8  O2  UNL     1      -3.555   0.004   1.504  1.00  0.00           O  
HETATM    9  H1  UNL     1       4.483  -0.100   1.527  1.00  0.00           H  
HETATM   10  H2  UNL     1       3.747  -0.323  -0.439  1.00  0.00           H  
HETATM   11  H3  UNL     1       2.515  -1.337   0.359  1.00  0.00           H  
HETATM   12  H4  UNL     1       2.450   1.699  -0.157  1.00  0.00           H  
HETATM   13  H5  UNL     1       1.480   0.420  -1.079  1.00  0.00           H  
HETATM   14  H6  UNL     1      -2.475  -1.800   0.000  1.00  0.00           H  
HETATM   15  H7  UNL     1      -1.575  -0.706  -1.113  1.00  0.00           H  
HETATM   16  H8  UNL     1      -2.586   1.265   0.242  1.00  0.00           H  
HETATM   17  H9  UNL     1      -3.806   0.155  -0.487  1.00  0.00           H  
HETATM   18  H10 UNL     1      -4.026   0.832   1.810  1.00  0.00           H  
CONECT    1    2    9
CONECT    2    3   10   11
CONECT    3    4   12   13
CONECT    4    5
CONECT    5    6
CONECT    6    7   14   15
CONECT    7    8   16   17
CONECT    8   18
END
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SMILES for HMDB0245158 (2-Hydroxyethyl disulfide)

OCCSSCCO
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INCHI for HMDB0245158 (2-Hydroxyethyl disulfide)

InChI=1S/C4H10O2S2/c5-1-3-7-8-4-2-6/h5-6H,1-4H2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2,2'-DithiobisethanolChEBI
3,4-Dithia-1,6-hexanediolChEBI
beta-Hydroxyethyl disulfideChEBI
b-Hydroxyethyl disulfideGenerator
b-Hydroxyethyl disulphideGenerator
beta-Hydroxyethyl disulphideGenerator
Β-hydroxyethyl disulfideGenerator
Β-hydroxyethyl disulphideGenerator
2-Hydroxyethyl disulphideGenerator
HEDS compoundMeSH
Bis(2-hydroxyethyl) disulfideMeSH
Bis-(2-hydroxyethyl)-disulfideMeSH
2-HYDROXYETHYL disulfideChEBI
Chemical FormulaC4H10O2S2
Average Molecular Weight154.251
Monoisotopic Molecular Weight154.012220944
IUPAC Name2-[(2-hydroxyethyl)disulfanyl]ethan-1-ol
Traditional Name2-hydroxyethyl disulfide
CAS Registry NumberNot Available
SMILES
OCCSSCCO
InChI Identifier
InChI=1S/C4H10O2S2/c5-1-3-7-8-4-2-6/h5-6H,1-4H2
InChI KeyKYNFOMQIXZUKRK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dialkyldisulfides. These are organic compounds containing a disulfide group R-SS-R' where R and R' are both alkyl groups.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassOrganic disulfides
Sub ClassDialkyldisulfides
Direct ParentDialkyldisulfides
Alternative Parents
Substituents
  • Dialkyldisulfide
  • Sulfenyl compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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-0.03ALOGPS
logP-0.54ChemAxon
logS-0.63ALOGPS
pKa (Strongest Acidic)15.14ChemAxon
pKa (Strongest Basic)-2.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity39.9 m³·mol⁻¹ChemAxon
Polarizability15.96 ųChemAxon
Number of Rings0ChemAxon
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]+130.02230932474
DeepCCS[M-H]-127.95430932474
DeepCCS[M-2H]-163.6830932474
DeepCCS[M+Na]+138.50830932474
AllCCS[M+H]+130.932859911
AllCCS[M+H-H2O]+127.232859911
AllCCS[M+NH4]+134.432859911
AllCCS[M+Na]+135.432859911
AllCCS[M-H]-138.232859911
AllCCS[M+Na-2H]-141.532859911
AllCCS[M+HCOO]-145.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Hydroxyethyl disulfideOCCSSCCO2696.8Standard polar33892256
2-Hydroxyethyl disulfideOCCSSCCO1390.4Standard non polar33892256
2-Hydroxyethyl disulfideOCCSSCCO1429.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hydroxyethyl disulfide GC-MS (Non-derivatized) - 70eV, Positivesplash10-002b-9200000000-423ffc690355685e5d772021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hydroxyethyl disulfide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hydroxyethyl disulfide GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hydroxyethyl disulfide GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hydroxyethyl disulfide GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hydroxyethyl disulfide 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 - 2-Hydroxyethyl disulfide 10V, Positive-QTOFsplash10-0a4i-2900000000-7ba118d7af4ed6d2bf232016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxyethyl disulfide 20V, Positive-QTOFsplash10-0a6s-9600000000-a8040a4dd097429d78d62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxyethyl disulfide 40V, Positive-QTOFsplash10-06vj-9100000000-774c3569af49b51b36072016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxyethyl disulfide 10V, Negative-QTOFsplash10-0zfr-3900000000-8cce28e60aa64469aa842016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxyethyl disulfide 20V, Negative-QTOFsplash10-05di-9200000000-97378b1cede8ddc588712016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxyethyl disulfide 40V, Negative-QTOFsplash10-0007-9100000000-a6bede1aed86ebb16c252016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxyethyl disulfide 10V, Positive-QTOFsplash10-056r-9200000000-b62761182c39362aa2a42021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxyethyl disulfide 20V, Positive-QTOFsplash10-01t9-9000000000-c5f13ac36d078919d1632021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxyethyl disulfide 40V, Positive-QTOFsplash10-03dj-9000000000-a13a21d7cd12631738742021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxyethyl disulfide 10V, Negative-QTOFsplash10-0fir-9200000000-738717f94d7f746899852021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxyethyl disulfide 20V, Negative-QTOFsplash10-0230-9000000000-47f19d7ca5758f969a012021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxyethyl disulfide 40V, Negative-QTOFsplash10-0ac0-9000000000-d1e73df5a420b2ce37702021-10-12Wishart 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 IDDB02486
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDC00055797
Chemspider ID15117
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound15906
PDB IDNot Available
ChEBI ID43136
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 ]