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Showing metabocard for 2-(Methylthio)ethanol (HMDB0032425)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:49:44 UTC
Update Date2023-02-21 17:22:07 UTC
HMDB IDHMDB0032425
Secondary Accession Numbers
  • HMDB32425
Metabolite Identification
Common Name2-(Methylthio)ethanol
Description2-(Methylthio)ethanol, also known as 2-methylmercaptoethanol, belongs to the class of organic compounds known as dialkylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two alkyl groups. 2-(Methylthio)ethanol is a meaty and sulfurous tasting compound. 2-(Methylthio)ethanol has been detected, but not quantified in, mung beans (Vigna radiata) and soy beans (Glycine max). This could make 2-(methylthio)ethanol a potential biomarker for the consumption of these foods. 2-(Methylthio)ethanol is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on 2-(Methylthio)ethanol.
Structure
Data?1677000127
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032425 (2-(Methylthio)ethanol)


  Mrv1652305261923532D          

  5  4  0  0  0  0            999 V2000
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  5  3  1  0  0  0  0
M  END
Download

3D MOL for HMDB0032425 (2-(Methylthio)ethanol)

HMDB0032425
     RDKit          3D
2-(Methylthio)ethanol
 13 12  0  0  0  0  0  0  0  0999 V2000
   -2.4172    0.3474   -0.4754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7618    0.9741   -0.1145 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2565   -0.3934    0.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7328   -0.0873    0.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1310    0.1817   -0.9152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3855   -0.6250   -1.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9469    0.2273    0.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0249    1.0211   -1.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0275   -0.6889    1.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0785   -1.2590   -0.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0552    0.6889    1.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2494   -1.0380    0.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0054    0.6511   -0.8355 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
  1  6  1  0
  1  7  1  0
  1  8  1  0
  3  9  1  0
  3 10  1  0
  4 11  1  0
  4 12  1  0
  5 13  1  0
M  END
Download

3D SDF for HMDB0032425 (2-(Methylthio)ethanol)


  Mrv1652305261923532D          

  5  4  0  0  0  0            999 V2000
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  5  3  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032425

> <DATABASE_NAME>
hmdb

> <SMILES>
CSCCO

> <INCHI_IDENTIFIER>
InChI=1S/C3H8OS/c1-5-3-2-4/h4H,2-3H2,1H3

> <INCHI_KEY>
WBBPRCNXBQTYLF-UHFFFAOYSA-N

> <FORMULA>
C3H8OS

> <MOLECULAR_WEIGHT>
92.16

> <EXACT_MASS>
92.029585568

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
10.20147559291879

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(methylsulfanyl)ethan-1-ol

> <ALOGPS_LOGP>
-0.16

> <JCHEM_LOGP>
0.27379206533333356

> <ALOGPS_LOGS>
-0.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.55186440711244

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5574145083290176

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
25.3872

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.92e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(methylthio)ethanol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0032425 (2-(Methylthio)ethanol)

HMDB0032425
     RDKit          3D
2-(Methylthio)ethanol
 13 12  0  0  0  0  0  0  0  0999 V2000
   -2.4172    0.3474   -0.4754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7618    0.9741   -0.1145 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2565   -0.3934    0.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7328   -0.0873    0.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1310    0.1817   -0.9152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3855   -0.6250   -1.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9469    0.2273    0.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0249    1.0211   -1.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0275   -0.6889    1.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0785   -1.2590   -0.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0552    0.6889    1.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2494   -1.0380    0.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0054    0.6511   -0.8355 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
  1  6  1  0
  1  7  1  0
  1  8  1  0
  3  9  1  0
  3 10  1  0
  4 11  1  0
  4 12  1  0
  5 13  1  0
M  END
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PDB for HMDB0032425 (2-(Methylthio)ethanol)

HEADER    PROTEIN                                 26-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-19         0                                  
HETATM    1  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       3.850  -1.334   0.000  0.00  0.00           O+0
HETATM    5  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
CONECT    1    5                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2                                                            
CONECT    5    1    3                                                       
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END
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3D PDB for HMDB0032425 (2-(Methylthio)ethanol)

COMPND    HMDB0032425
HETATM    1  C1  UNL     1      -2.417   0.347  -0.475  1.00  0.00           C  
HETATM    2  S1  UNL     1      -0.762   0.974  -0.114  1.00  0.00           S  
HETATM    3  C2  UNL     1       0.256  -0.393   0.468  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.733  -0.087   0.399  1.00  0.00           C  
HETATM    5  O1  UNL     1       2.131   0.182  -0.915  1.00  0.00           O  
HETATM    6  H1  UNL     1      -2.385  -0.625  -1.028  1.00  0.00           H  
HETATM    7  H2  UNL     1      -2.947   0.227   0.494  1.00  0.00           H  
HETATM    8  H3  UNL     1      -3.025   1.021  -1.089  1.00  0.00           H  
HETATM    9  H4  UNL     1       0.028  -0.689   1.503  1.00  0.00           H  
HETATM   10  H5  UNL     1       0.079  -1.259  -0.189  1.00  0.00           H  
HETATM   11  H6  UNL     1       2.055   0.689   1.112  1.00  0.00           H  
HETATM   12  H7  UNL     1       2.249  -1.038   0.686  1.00  0.00           H  
HETATM   13  H8  UNL     1       3.005   0.651  -0.835  1.00  0.00           H  
CONECT    1    2    6    7    8
CONECT    2    3
CONECT    3    4    9   10
CONECT    4    5   11   12
CONECT    5   13
END
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SMILES for HMDB0032425 (2-(Methylthio)ethanol)

CSCCO
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INCHI for HMDB0032425 (2-(Methylthio)ethanol)

InChI=1S/C3H8OS/c1-5-3-2-4/h4H,2-3H2,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1-Hydroxy-2-(methylthio)-ethaneChEBI
2-Hydroxyethyl methyl sulfideChEBI
2-MethylmercaptoethanolChEBI
beta-(Methylthio)ethanolChEBI
beta-Hydroxyethyl methyl sulfideChEBI
beta-MethylmercaptoethanolChEBI
Hydroxyethyl methyl sulfideChEBI
Methyl 2-hydroxyethyl sulfideChEBI
MethylthioethanolChEBI
S-MethylmercaptoethanolChEBI
2-Hydroxyethyl methyl sulphideGenerator
b-(Methylthio)ethanolGenerator
Β-(methylthio)ethanolGenerator
b-Hydroxyethyl methyl sulfideGenerator
b-Hydroxyethyl methyl sulphideGenerator
beta-Hydroxyethyl methyl sulphideGenerator
Β-hydroxyethyl methyl sulfideGenerator
Β-hydroxyethyl methyl sulphideGenerator
b-MethylmercaptoethanolGenerator
Β-methylmercaptoethanolGenerator
Hydroxyethyl methyl sulphideGenerator
Methyl 2-hydroxyethyl sulphideGenerator
2-(methylmercapto)EthanolHMDB
2-(Methylsulfanyl)ethanolHMDB
2-(methylthio)-EthanolHMDB
2-MethyIthioethanolHMDB
2-Methylsulfanyl-ethanolHMDB
MethylmercaptoethanolHMDB
2-(Methylthio)ethanolChEBI
Chemical FormulaC3H8OS
Average Molecular Weight92.16
Monoisotopic Molecular Weight92.029585568
IUPAC Name2-(methylsulfanyl)ethan-1-ol
Traditional Name2-(methylthio)ethanol
CAS Registry Number5271-38-5
SMILES
CSCCO
InChI Identifier
InChI=1S/C3H8OS/c1-5-3-2-4/h4H,2-3H2,1H3
InChI KeyWBBPRCNXBQTYLF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dialkylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two alkyl groups.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassThioethers
Sub ClassDialkylthioethers
Direct ParentDialkylthioethers
Alternative Parents
Substituents
  • Dialkylthioether
  • Sulfenyl compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point169.00 to 171.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility136900 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP0.131 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility79.2 g/LALOGPS
logP-0.16ALOGPS
logP0.27ChemAxon
logS-0.07ALOGPS
pKa (Strongest Acidic)15.55ChemAxon
pKa (Strongest Basic)-2.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity25.39 m³·mol⁻¹ChemAxon
Polarizability10.2 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+116.11531661259
DarkChem[M-H]-110.62331661259
DeepCCS[M+H]+124.02430932474
DeepCCS[M-H]-122.12830932474
DeepCCS[M-2H]-157.53530932474
DeepCCS[M+Na]+131.94230932474
AllCCS[M+H]+122.532859911
AllCCS[M+H-H2O]+118.232859911
AllCCS[M+NH4]+126.532859911
AllCCS[M+Na]+127.632859911
AllCCS[M-H]-142.132859911
AllCCS[M+Na-2H]-147.732859911
AllCCS[M+HCOO]-153.832859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.1.7 minutes32390414
Predicted by Siyang on May 30, 20229.569 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.75 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid137.5 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1152.3 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid372.4 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid99.0 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid252.4 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid89.5 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid278.5 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid393.5 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)152.4 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid708.0 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid200.9 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid893.6 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid248.8 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid263.5 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate487.3 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA293.5 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water119.7 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-(Methylthio)ethanolCSCCO1563.9Standard polar33892256
2-(Methylthio)ethanolCSCCO814.9Standard non polar33892256
2-(Methylthio)ethanolCSCCO837.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-(Methylthio)ethanol,1TMS,isomer #1CSCCO[Si](C)(C)C983.7Semi standard non polar33892256
2-(Methylthio)ethanol,1TBDMS,isomer #1CSCCO[Si](C)(C)C(C)(C)C1201.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 2-(Methylthio)ethanol EI-B (Non-derivatized)splash10-03dm-9000000000-72514bd7603ac40929c92017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-(Methylthio)ethanol EI-B (Non-derivatized)splash10-03dm-9000000000-72514bd7603ac40929c92018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-(Methylthio)ethanol GC-MS (Non-derivatized) - 70eV, Positivesplash10-01ot-9000000000-66f2103dca58663d03be2016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-(Methylthio)ethanol GC-MS (1 TMS) - 70eV, Positivesplash10-00di-9200000000-6819d755c65ba4dc4dd02017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-(Methylthio)ethanol 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-(Methylthio)ethanol 10V, Positive-QTOFsplash10-0006-9000000000-bd10fe52ce0bd1c4c7332016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Methylthio)ethanol 20V, Positive-QTOFsplash10-002g-9000000000-928c1e53f1d0ec1fb9ba2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Methylthio)ethanol 40V, Positive-QTOFsplash10-056r-9000000000-cbb33698ecabe85907352016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Methylthio)ethanol 10V, Negative-QTOFsplash10-0002-9000000000-2e5f9370fce39a5bc4312016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Methylthio)ethanol 20V, Negative-QTOFsplash10-0007-9000000000-96f50c1abf923f3b05252016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Methylthio)ethanol 40V, Negative-QTOFsplash10-0007-9000000000-93404944d1699f2fe8e32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Methylthio)ethanol 10V, Positive-QTOFsplash10-004j-9000000000-48b633b67fce8cb09f9b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Methylthio)ethanol 20V, Positive-QTOFsplash10-01ta-9000000000-9422ef976f1a6b7fa48a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Methylthio)ethanol 40V, Positive-QTOFsplash10-0002-9000000000-405eff135d5795cc286f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Methylthio)ethanol 10V, Negative-QTOFsplash10-0002-9000000000-e1d92d2a30bee517d7542021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Methylthio)ethanol 20V, Negative-QTOFsplash10-0002-9000000000-e1d92d2a30bee517d7542021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Methylthio)ethanol 40V, Negative-QTOFsplash10-0002-9000000000-e1d92d2a30bee517d7542021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Clostridium difficile infection		 details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB009868
KNApSAcK IDNot Available
Chemspider ID71259
KEGG Compound IDNot Available
BioCyc IDCPD-7677
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound78925
PDB IDNot Available
ChEBI ID63861
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1047401
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). EAFUS: Everything Added to Food in the United States.. .