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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:49:12 UTC
Update Date2023-02-21 17:21:54 UTC
HMDB IDHMDB0032327
Secondary Accession Numbers
  • HMDB32327
Metabolite Identification
Common NameHexyl 3-mercaptobutanoate
DescriptionHexyl 3-mercaptobutanoate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a small amount of articles have been published on Hexyl 3-mercaptobutanoate.
Structure
Data?1677000114
Synonyms
ValueSource
Hexyl 3-mercaptobutanoic acidGenerator
Butanoic acid, 3-mercapto-, hexyl esterHMDB
Chemical FormulaC10H20O2S
Average Molecular Weight204.33
Monoisotopic Molecular Weight204.118400574
IUPAC Namehexyl 3-sulfanylbutanoate
Traditional Namehexyl 3-sulfanylbutanoate
CAS Registry Number796857-79-9
SMILES
CCCCCCOC(=O)CC(C)S
InChI Identifier
InChI=1S/C10H20O2S/c1-3-4-5-6-7-12-10(11)8-9(2)13/h9,13H,3-8H2,1-2H3
InChI KeyHDYQKQAKXIPCAP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentFatty acid esters
Alternative Parents
Substituents
  • Fatty acid ester
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Alkylthiol
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Disposition
Process
Role
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
Water Solubility0.057 g/LALOGPS
logP3.99ALOGPS
logP3.12ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)10.01ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity57.39 m³·mol⁻¹ChemAxon
Polarizability24.17 ųChemAxon
Number of Rings0ChemAxon
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]+147.98431661259
DarkChem[M-H]-144.44331661259
DeepCCS[M+H]+155.23530932474
DeepCCS[M-H]-152.00130932474
DeepCCS[M-2H]-189.09430932474
DeepCCS[M+Na]+164.75730932474
AllCCS[M+H]+150.132859911
AllCCS[M+H-H2O]+146.632859911
AllCCS[M+NH4]+153.332859911
AllCCS[M+Na]+154.232859911
AllCCS[M-H]-151.632859911
AllCCS[M+Na-2H]-153.332859911
AllCCS[M+HCOO]-155.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Hexyl 3-mercaptobutanoateCCCCCCOC(=O)CC(C)S1898.7Standard polar33892256
Hexyl 3-mercaptobutanoateCCCCCCOC(=O)CC(C)S1399.0Standard non polar33892256
Hexyl 3-mercaptobutanoateCCCCCCOC(=O)CC(C)S1446.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Hexyl 3-mercaptobutanoate,1TMS,isomer #1CCCCCCOC(=O)CC(C)S[Si](C)(C)C1617.2Semi standard non polar33892256
Hexyl 3-mercaptobutanoate,1TMS,isomer #1CCCCCCOC(=O)CC(C)S[Si](C)(C)C1688.8Standard non polar33892256
Hexyl 3-mercaptobutanoate,1TBDMS,isomer #1CCCCCCOC(=O)CC(C)S[Si](C)(C)C(C)(C)C1842.8Semi standard non polar33892256
Hexyl 3-mercaptobutanoate,1TBDMS,isomer #1CCCCCCOC(=O)CC(C)S[Si](C)(C)C(C)(C)C1908.3Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Hexyl 3-mercaptobutanoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0zfr-9300000000-4213df43f12fa25356552017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hexyl 3-mercaptobutanoate 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 - Hexyl 3-mercaptobutanoate 10V, Positive-QTOFsplash10-0a4i-6970000000-b4f8dc9976d7a7d9508e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexyl 3-mercaptobutanoate 20V, Positive-QTOFsplash10-000i-9300000000-1ad0194ba0397c11e7592016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexyl 3-mercaptobutanoate 40V, Positive-QTOFsplash10-052o-9000000000-becec5452febc175d52d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexyl 3-mercaptobutanoate 10V, Negative-QTOFsplash10-0uxr-5960000000-0e33c66814ac5f814c622016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexyl 3-mercaptobutanoate 20V, Negative-QTOFsplash10-0uy0-7910000000-f4d578c0c6e0e1e035dd2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexyl 3-mercaptobutanoate 40V, Negative-QTOFsplash10-0f89-9300000000-1437fe0f7913f99ca4b32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexyl 3-mercaptobutanoate 10V, Negative-QTOFsplash10-0udi-0940000000-fb786b7b074b50abcba02021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexyl 3-mercaptobutanoate 20V, Negative-QTOFsplash10-00kr-9600000000-f8bab8afba00910e53602021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexyl 3-mercaptobutanoate 40V, Negative-QTOFsplash10-053r-9100000000-90989a2fe3d63bde2da92021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexyl 3-mercaptobutanoate 10V, Positive-QTOFsplash10-0a4r-9320000000-4f38713c782b6f58c9bb2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexyl 3-mercaptobutanoate 20V, Positive-QTOFsplash10-0w99-9700000000-49bcd2c3cac795e603e12021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexyl 3-mercaptobutanoate 40V, Positive-QTOFsplash10-052f-9000000000-cc8b06709adde9007d4a2021-09-22Wishart 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
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB009579
KNApSAcK IDNot Available
Chemspider ID8140000
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound9964407
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. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). EAFUS: Everything Added to Food in the United States.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.