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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:49:27 UTC
Update Date2022-03-07 02:53:20 UTC
HMDB IDHMDB0032372
Secondary Accession Numbers
  • HMDB32372
Metabolite Identification
Common Name3-Mercaptoheptyl acetate
Description3-Mercaptoheptyl acetate, also known as 3-sulfanylheptyl acetic acid, belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). Based on a literature review very few articles have been published on 3-Mercaptoheptyl acetate.
Structure
Data?1563862255
Synonyms
ValueSource
3-Mercaptoheptyl acetic acidGenerator
3-Mercaptoheptyl-acetateHMDB
3-Sulfanylheptyl acetic acidHMDB
3-Sulphanylheptyl acetateHMDB
3-Sulphanylheptyl acetic acidHMDB
Chemical FormulaC9H18O2S
Average Molecular Weight190.303
Monoisotopic Molecular Weight190.10275051
IUPAC Name3-sulfanylheptyl acetate
Traditional Name3-sulfanylheptyl acetate
CAS Registry Number548774-80-7
SMILES
CCCCC(S)CCOC(C)=O
InChI Identifier
InChI=1S/C9H18O2S/c1-3-4-5-9(12)6-7-11-8(2)10/h9,12H,3-7H2,1-2H3
InChI KeyJWESHEXXXWDVAQ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentCarboxylic acid esters
Alternative Parents
Substituents
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • 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
Disposition

Source

Route of exposure

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 Solubility0.084 g/LALOGPS
logP3.39ALOGPS
logP2.27ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)10.05ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity52.79 m³·mol⁻¹ChemAxon
Polarizability22.28 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]+144.3531661259
DarkChem[M-H]-140.15231661259
DeepCCS[M+H]+146.40330932474
DeepCCS[M-H]-142.97730932474
DeepCCS[M-2H]-180.44230932474
DeepCCS[M+Na]+155.57730932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-Mercaptoheptyl acetateCCCCC(S)CCOC(C)=O1896.9Standard polar33892256
3-Mercaptoheptyl acetateCCCCC(S)CCOC(C)=O1351.8Standard non polar33892256
3-Mercaptoheptyl acetateCCCCC(S)CCOC(C)=O1392.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-Mercaptoheptyl acetate,1TMS,isomer #1CCCCC(CCOC(C)=O)S[Si](C)(C)C1519.9Semi standard non polar33892256
3-Mercaptoheptyl acetate,1TMS,isomer #1CCCCC(CCOC(C)=O)S[Si](C)(C)C1579.3Standard non polar33892256
3-Mercaptoheptyl acetate,1TBDMS,isomer #1CCCCC(CCOC(C)=O)S[Si](C)(C)C(C)(C)C1746.9Semi standard non polar33892256
3-Mercaptoheptyl acetate,1TBDMS,isomer #1CCCCC(CCOC(C)=O)S[Si](C)(C)C(C)(C)C1799.9Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-Mercaptoheptyl acetate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9300000000-735105d2fac44ed2c75c2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Mercaptoheptyl acetate 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 - 3-Mercaptoheptyl acetate 10V, Positive-QTOFsplash10-0006-1900000000-f39a55a637e9c47b14012016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Mercaptoheptyl acetate 20V, Positive-QTOFsplash10-001i-5900000000-c5d79f69a1de4026fb392016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Mercaptoheptyl acetate 40V, Positive-QTOFsplash10-052f-9100000000-f0c27cfc0f9a78add9e32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Mercaptoheptyl acetate 10V, Negative-QTOFsplash10-0a4r-3900000000-5851f88643733c9c680c2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Mercaptoheptyl acetate 20V, Negative-QTOFsplash10-0a4i-9400000000-cb0e206ca89166498e592016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Mercaptoheptyl acetate 40V, Negative-QTOFsplash10-0a4l-9000000000-283b11cb3edc87eb70462016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Mercaptoheptyl acetate 10V, Negative-QTOFsplash10-0a4m-9800000000-3082c2cfbe7ef6df12622021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Mercaptoheptyl acetate 20V, Negative-QTOFsplash10-0a4i-9000000000-84684e49c7250d7cfe832021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Mercaptoheptyl acetate 40V, Negative-QTOFsplash10-053r-9000000000-b9c878cffffe9d568d072021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Mercaptoheptyl acetate 10V, Positive-QTOFsplash10-0pc4-7900000000-701f622e15f6ab9875f82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Mercaptoheptyl acetate 20V, Positive-QTOFsplash10-0l06-9400000000-e1a34cbee763f0c0926f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Mercaptoheptyl acetate 40V, Positive-QTOFsplash10-052f-9000000000-2d12184bb53d1d9a0daf2021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • 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 IDFDB009789
KNApSAcK IDNot Available
Chemspider ID4936217
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6430879
PDB IDNot Available
ChEBI ID168942
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. (). EAFUS: Everything Added to Food in the United States.. .