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Showing metabocard for Ethyl methyl sulfide (HMDB0031238)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:41:47 UTC
Update Date2023-02-21 17:20:09 UTC
HMDB IDHMDB0031238
Secondary Accession Numbers
  • HMDB31238
Metabolite Identification
Common NameEthyl methyl sulfide
DescriptionEthyl methyl sulfide 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. Ethyl methyl sulfide is a cabbage, citrus, and coffee tasting compound. Ethyl methyl sulfide has been detected, but not quantified in, several different foods, such as evergreen blackberries (Rubus laciniatus), garden onions (Allium cepa), arabica coffees (Coffea arabica), coffee and coffee products, and green onion. This could make ethyl methyl sulfide a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Ethyl methyl sulfide.
Structure
Data?1677000009
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031238 (Ethyl methyl sulfide)


  Mrv0541 05061305492D          

  4  3  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -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
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  4  3  1  0  0  0  0
M  END
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3D MOL for HMDB0031238 (Ethyl methyl sulfide)

HMDB0031238
     RDKit          3D
Ethyl methyl sulfide
 12 11  0  0  0  0  0  0  0  0999 V2000
   -1.1205    0.5915    0.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0159   -0.7472   -0.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7541   -1.0485   -0.6382 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7473   -0.0182    0.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9636    1.3651   -0.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2921    0.7565    1.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1136    0.7879    0.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5081   -0.7290   -1.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3726   -1.5889    0.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5637    1.0628    0.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8064   -0.2203    0.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5150   -0.2117    1.5497 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
  1  5  1  0
  1  6  1  0
  1  7  1  0
  2  8  1  0
  2  9  1  0
  4 10  1  0
  4 11  1  0
  4 12  1  0
M  END
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3D SDF for HMDB0031238 (Ethyl methyl sulfide)


  Mrv0541 05061305492D          

  4  3  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -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
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  4  3  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031238

> <DATABASE_NAME>
hmdb

> <SMILES>
CCSC

> <INCHI_IDENTIFIER>
InChI=1S/C3H8S/c1-3-4-2/h3H2,1-2H3

> <INCHI_KEY>
WXEHBUMAEPOYKP-UHFFFAOYSA-N

> <FORMULA>
C3H8S

> <MOLECULAR_WEIGHT>
76.161

> <EXACT_MASS>
76.034670946

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
9.224664855863086

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(methylsulfanyl)ethane

> <ALOGPS_LOGP>
1.16

> <JCHEM_LOGP>
1.476609492

> <ALOGPS_LOGS>
-1.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
23.6895

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.09e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl methyl sulfide

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0031238 (Ethyl methyl sulfide)

HMDB0031238
     RDKit          3D
Ethyl methyl sulfide
 12 11  0  0  0  0  0  0  0  0999 V2000
   -1.1205    0.5915    0.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0159   -0.7472   -0.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7541   -1.0485   -0.6382 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7473   -0.0182    0.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9636    1.3651   -0.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2921    0.7565    1.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1136    0.7879    0.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5081   -0.7290   -1.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3726   -1.5889    0.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5637    1.0628    0.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8064   -0.2203    0.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5150   -0.2117    1.5497 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
  1  5  1  0
  1  6  1  0
  1  7  1  0
  2  8  1  0
  2  9  1  0
  4 10  1  0
  4 11  1  0
  4 12  1  0
M  END
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PDB for HMDB0031238 (Ethyl methyl sulfide)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.770  -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  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    4                                                       
CONECT    4    2    3                                                       
MASTER        0    0    0    0    0    0    0    0    4    0    6    0
END
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3D PDB for HMDB0031238 (Ethyl methyl sulfide)

COMPND    HMDB0031238
HETATM    1  C1  UNL     1      -1.120   0.591   0.355  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.016  -0.747  -0.327  1.00  0.00           C  
HETATM    3  S1  UNL     1       0.754  -1.048  -0.638  1.00  0.00           S  
HETATM    4  C3  UNL     1       1.747  -0.018   0.475  1.00  0.00           C  
HETATM    5  H1  UNL     1      -0.964   1.365  -0.439  1.00  0.00           H  
HETATM    6  H2  UNL     1      -0.292   0.757   1.081  1.00  0.00           H  
HETATM    7  H3  UNL     1      -2.114   0.788   0.797  1.00  0.00           H  
HETATM    8  H4  UNL     1      -1.508  -0.729  -1.318  1.00  0.00           H  
HETATM    9  H5  UNL     1      -1.373  -1.589   0.283  1.00  0.00           H  
HETATM   10  H6  UNL     1       1.564   1.063   0.269  1.00  0.00           H  
HETATM   11  H7  UNL     1       2.806  -0.220   0.226  1.00  0.00           H  
HETATM   12  H8  UNL     1       1.515  -0.212   1.550  1.00  0.00           H  
CONECT    1    2    5    6    7
CONECT    2    3    8    9
CONECT    3    4
CONECT    4   10   11   12
END
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SMILES for HMDB0031238 (Ethyl methyl sulfide)

CCSC
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INCHI for HMDB0031238 (Ethyl methyl sulfide)

InChI=1S/C3H8S/c1-3-4-2/h3H2,1-2H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Ethyl methyl sulphideGenerator
Ethylmethyl sulfideMeSH
(methylthio)Ethane, 9ciHMDB
1-(Methylsulfanyl)ethaneHMDB
2-ThiabutaneHMDB
FEMA 3860HMDB
Methyl ethyl sulfideHMDB
Methyl ethyl sulphideHMDB
Methyl thioetherHMDB
Sulfide, ethyl methylHMDB
(Methylsulphanyl)ethaneGenerator
Chemical FormulaC3H8S
Average Molecular Weight76.161
Monoisotopic Molecular Weight76.034670946
IUPAC Name(methylsulfanyl)ethane
Traditional Nameethyl methyl sulfide
CAS Registry Number624-89-5
SMILES
CCSC
InChI Identifier
InChI=1S/C3H8S/c1-3-4-2/h3H2,1-2H3
InChI KeyWXEHBUMAEPOYKP-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
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Industrial application
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-104.8 °CNot Available
Boiling Point65.00 to 67.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility6429 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.54Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility6.09 g/LALOGPS
logP1.16ALOGPS
logP1.48ChemAxon
logS-1.1ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity23.69 m³·mol⁻¹ChemAxon
Polarizability9.22 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]+112.53331661259
DarkChem[M-H]-107.03931661259
DeepCCS[M+H]+120.44330932474
DeepCCS[M-H]-118.57630932474
DeepCCS[M-2H]-153.95530932474
DeepCCS[M+Na]+127.78730932474
AllCCS[M+H]+118.332859911
AllCCS[M+H-H2O]+113.932859911
AllCCS[M+NH4]+122.432859911
AllCCS[M+Na]+123.632859911
AllCCS[M-H]-153.732859911
AllCCS[M+Na-2H]-160.532859911
AllCCS[M+HCOO]-167.932859911

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, 2022.2.6 minutes32390414
Predicted by Siyang on May 30, 202214.2677 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.08 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid175.6 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1696.9 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid587.9 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid208.6 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid425.3 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid229.4 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid491.3 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 Acid629.3 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)448.5 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1088.8 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid417.9 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1191.0 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid415.3 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid355.6 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate563.4 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA393.7 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water137.9 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Ethyl methyl sulfideCCSC818.9Standard polar33892256
Ethyl methyl sulfideCCSC585.6Standard non polar33892256
Ethyl methyl sulfideCCSC608.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Ethyl methyl sulfide EI-B (Non-derivatized)splash10-01r2-9000000000-a9039cc3178f977b148a2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Ethyl methyl sulfide EI-B (Non-derivatized)splash10-01r2-9000000000-a9039cc3178f977b148a2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ethyl methyl sulfide GC-MS (Non-derivatized) - 70eV, Positivesplash10-004j-9000000000-0615e55c44d96b70181c2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ethyl methyl sulfide 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 - Ethyl methyl sulfide 10V, Positive-QTOFsplash10-004i-9000000000-19dfdf79e62c02429fd62017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl methyl sulfide 20V, Positive-QTOFsplash10-004i-9000000000-514c9f02f943f423efb62017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl methyl sulfide 40V, Positive-QTOFsplash10-03fr-9000000000-b4e2333777b7c5544f072017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl methyl sulfide 10V, Negative-QTOFsplash10-0002-9000000000-3b3d9d299eee9c3ae3ca2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl methyl sulfide 20V, Negative-QTOFsplash10-0002-9000000000-4ccd3eeddc516709e03c2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl methyl sulfide 40V, Negative-QTOFsplash10-0002-9000000000-d12a49bfe91b8c1f74ab2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl methyl sulfide 10V, Positive-QTOFsplash10-004i-9000000000-185e0b6e84124d11cd612021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl methyl sulfide 20V, Positive-QTOFsplash10-004i-9000000000-7e0c0350f6653a96460d2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl methyl sulfide 40V, Positive-QTOFsplash10-03dj-9000000000-33b4c5a317f30ad7f5e92021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl methyl sulfide 10V, Negative-QTOFsplash10-004i-9000000000-e7c25eb55afb7cceba912021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl methyl sulfide 20V, Negative-QTOFsplash10-0002-9000000000-e1d92d2a30bee517d7542021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl methyl sulfide 40V, Negative-QTOFsplash10-0002-9000000000-e1d92d2a30bee517d7542021-09-24Wishart 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]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
UrineDetected 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 IDFDB003265
KNApSAcK IDNot Available
Chemspider ID11729
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12230
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1043811
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .