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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2017-08-01 02:13:48 UTC
Update Date2023-02-21 17:31:12 UTC
HMDB IDHMDB0094658
Secondary Accession Numbers
  • HMDB94658
Metabolite Identification
Common Name1-[2-Methyl-3-(methylthio) allyl]cyclohex-2-enol
Description1-[2-methyl-3-(methylthio) allyl]cyclohex-2-enol is classified as a member of the tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ). 1-[2-methyl-3-(methylthio) allyl]cyclohex-2-enol is considered to be a practically insoluble (in water) and a very weak acidic compound. 1-[2-methyl-3-(methylthio) allyl]cyclohex-2-enol can be found in feces.
Structure
Data?1677000672
SynonymsNot Available
Chemical FormulaC11H18OS
Average Molecular Weight198.32
Monoisotopic Molecular Weight198.107836374
IUPAC Name1-[(2E)-2-methyl-3-(methylsulfanyl)prop-2-en-1-yl]cyclohex-2-en-1-ol
Traditional Name1-[(2E)-2-methyl-3-(methylsulfanyl)prop-2-en-1-yl]cyclohex-2-en-1-ol
CAS Registry NumberNot Available
SMILES
[H]\C(SC)=C(\C)CC1(O)CCCC=C1
InChI Identifier
InChI=1S/C11H18OS/c1-10(9-13-2)8-11(12)6-4-3-5-7-11/h4,6,9,12H,3,5,7-8H2,1-2H3/b10-9+
InChI KeyIFXHKNKBGMLXEH-MDZDMXLPSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ).
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassAlcohols and polyols
Direct ParentTertiary alcohols
Alternative Parents
Substituents
  • Tertiary alcohol
  • Thioenolether
  • Sulfenyl compound
  • Hydrocarbon derivative
  • Organosulfur compound
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
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
logP2.55ALOGPS
logP2.5ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)14.34ChemAxon
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity61.18 m³·mol⁻¹ChemAxon
Polarizability22.82 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+146.931661259
DarkChem[M-H]-140.731661259
DeepCCS[M+H]+149.3630932474
DeepCCS[M-H]-146.96430932474
DeepCCS[M-2H]-180.98130932474
DeepCCS[M+Na]+155.65730932474
AllCCS[M+H]+145.532859911
AllCCS[M+H-H2O]+141.532859911
AllCCS[M+NH4]+149.132859911
AllCCS[M+Na]+150.232859911
AllCCS[M-H]-150.432859911
AllCCS[M+Na-2H]-151.532859911
AllCCS[M+HCOO]-152.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-[2-Methyl-3-(methylthio) allyl]cyclohex-2-enol[H]\C(SC)=C(\C)CC1(O)CCCC=C12306.1Standard polar33892256
1-[2-Methyl-3-(methylthio) allyl]cyclohex-2-enol[H]\C(SC)=C(\C)CC1(O)CCCC=C11527.8Standard non polar33892256
1-[2-Methyl-3-(methylthio) allyl]cyclohex-2-enol[H]\C(SC)=C(\C)CC1(O)CCCC=C11599.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
1-[2-Methyl-3-(methylthio) allyl]cyclohex-2-enol,1TMS,isomer #1CS/C=C(\C)CC1(O[Si](C)(C)C)C=CCCC11622.7Semi standard non polar33892256
1-[2-Methyl-3-(methylthio) allyl]cyclohex-2-enol,1TBDMS,isomer #1CS/C=C(\C)CC1(O[Si](C)(C)C(C)(C)C)C=CCCC11842.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1-[2-Methyl-3-(methylthio) allyl]cyclohex-2-enol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-9200000000-d86f8013faac340a7e3e2017-09-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-[2-Methyl-3-(methylthio) allyl]cyclohex-2-enol GC-MS (1 TMS) - 70eV, Positivesplash10-01b9-9630000000-301dd91bb58e84b283d92017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-[2-Methyl-3-(methylthio) allyl]cyclohex-2-enol 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 - 1-[2-Methyl-3-(methylthio) allyl]cyclohex-2-enol 10V, Negative-QTOFsplash10-0002-4900000000-f700fe0e749db79067ef2017-09-14Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-[2-Methyl-3-(methylthio) allyl]cyclohex-2-enol 20V, Negative-QTOFsplash10-0002-9600000000-a9da2871d63533a152922017-09-14Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-[2-Methyl-3-(methylthio) allyl]cyclohex-2-enol 40V, Negative-QTOFsplash10-0002-9100000000-cbdeccdcfa68640811cb2017-09-14Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-[2-Methyl-3-(methylthio) allyl]cyclohex-2-enol 10V, Positive-QTOFsplash10-001j-0900000000-f17065b46d50397ed1362017-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-[2-Methyl-3-(methylthio) allyl]cyclohex-2-enol 20V, Positive-QTOFsplash10-0uej-9800000000-73872b2aaf40fdcf0b1d2017-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-[2-Methyl-3-(methylthio) allyl]cyclohex-2-enol 40V, Positive-QTOFsplash10-0gbi-9100000000-94b5bb9573356c5de3eb2017-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-[2-Methyl-3-(methylthio) allyl]cyclohex-2-enol 10V, Positive-QTOFsplash10-000t-2900000000-2f7d2a63f89af38e3b6e2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-[2-Methyl-3-(methylthio) allyl]cyclohex-2-enol 20V, Positive-QTOFsplash10-0005-9100000000-a3e544347296dcb6befe2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-[2-Methyl-3-(methylthio) allyl]cyclohex-2-enol 40V, Positive-QTOFsplash10-0097-9200000000-28fc3ed54319332da28e2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-[2-Methyl-3-(methylthio) allyl]cyclohex-2-enol 10V, Negative-QTOFsplash10-0002-0900000000-192bd88b97c48e88f9342021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-[2-Methyl-3-(methylthio) allyl]cyclohex-2-enol 20V, Negative-QTOFsplash10-0002-9000000000-2dbf023c8d12b921b1692021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-[2-Methyl-3-(methylthio) allyl]cyclohex-2-enol 40V, Negative-QTOFsplash10-0002-9000000000-fcc5c67c92c8f59dc5da2021-09-24Wishart 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 LocationsNot Available
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)BothNormal details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)BothAutism details
FecesDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)BothPervasive Developmental Disorder Not Otherwise Specified details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothImmunoglobulin A nephropathy (IgAN) non progressor details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothImmunoglobulin A nephropathy (IgAN) progressor details
Associated Disorders and Diseases
Disease References
Autism
  1. De Angelis M, Piccolo M, Vannini L, Siragusa S, De Giacomo A, Serrazzanetti DI, Cristofori F, Guerzoni ME, Gobbetti M, Francavilla R: Fecal microbiota and metabolome of children with autism and pervasive developmental disorder not otherwise specified. PLoS One. 2013 Oct 9;8(10):e76993. doi: 10.1371/journal.pone.0076993. eCollection 2013. [PubMed:24130822 ]
Pervasive developmental disorder not otherwise specified
  1. De Angelis M, Piccolo M, Vannini L, Siragusa S, De Giacomo A, Serrazzanetti DI, Cristofori F, Guerzoni ME, Gobbetti M, Francavilla R: Fecal microbiota and metabolome of children with autism and pervasive developmental disorder not otherwise specified. PLoS One. 2013 Oct 9;8(10):e76993. doi: 10.1371/journal.pone.0076993. eCollection 2013. [PubMed:24130822 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5369084
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 ReferencesNot Available