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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:49:27 UTC
Update Date2021-10-13 06:23:26 UTC
HMDB IDHMDB0032373
Secondary Accession Numbers
  • HMDB32373
Metabolite Identification
Common Name3-Mercapto-2-methyl-1-butanol
Description3-Mercapto-2-methyl-1-butanol, also known as (+/-)-gossypol acetic acid or gossypol acetate, belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain. Based on a literature review very few articles have been published on 3-Mercapto-2-methyl-1-butanol.
Structure
Data?1563862255
Synonyms
ValueSource
(+/-)-gossypol acetic acidHMDB
(-)-Gossypol/ 0.3 hoacHMDB
3-Mercapto-2-methylbutanolHMDB
Acetic acid gossypolHMDB
Gosspyl acetateHMDB
Gossypol acetateHMDB
Gossypol acetate salt, racemicHMDB
Gossypol acetic acidHMDB
Gossypol-acetic acidHMDB
Gossypol-acetic acid complexHMDB
Racemic gossypol, acetate saltHMDB
2-Methyl-1-sulphanylbutan-1-olHMDB
Chemical FormulaC5H12OS
Average Molecular Weight120.213
Monoisotopic Molecular Weight120.060885696
IUPAC Name2-methyl-1-sulfanylbutan-1-ol
Traditional Name2-methyl-1-sulfanylbutan-1-ol
CAS Registry Number227456-33-9
SMILES
CCC(C)C(O)S
InChI Identifier
InChI=1S/C5H12OS/c1-3-4(2)5(6)7/h4-7H,3H2,1-2H3
InChI KeyMRVKDGZLSALAIU-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassThiols
Sub ClassAlkylthiols
Direct ParentAlkylthiols
Alternative Parents
Substituents
  • Alkylthiol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location

Source

Route of exposure

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point96.00 to 98.00 °C. @ 20.00 mm HgThe Good Scents Company Information System
Water Solubility0The Good Scents Company Information System
LogP1.117 (est)The Good Scents Company Information System
Experimental Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility6.78 g/LALOGPS
logP10(1.92) g/LALOGPS
logP10(1.66) g/LChemAxon
logS10(-1.2) g/LALOGPS
pKa (Strongest Acidic)8.94ChemAxon
pKa (Strongest Basic)-3.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity33.91 m³·mol⁻¹ChemAxon
Polarizability13.8 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Spectral Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+124.09331661259
DarkChem[M-H]-119.15131661259

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-Mercapto-2-methyl-1-butanol,1TMS,#1CCC(C)C(S)O[Si](C)(C)C1088.9Semi standard non polarhttps://arxiv.org/abs/1905.12712
3-Mercapto-2-methyl-1-butanol,1TMS,#2CCC(C)C(O)S[Si](C)(C)C1125.6Semi standard non polarhttps://arxiv.org/abs/1905.12712
3-Mercapto-2-methyl-1-butanol,1TBDMS,#1CCC(C)C(S)O[Si](C)(C)C(C)(C)C1322.6Semi standard non polarhttps://arxiv.org/abs/1905.12712
3-Mercapto-2-methyl-1-butanol,1TBDMS,#2CCC(C)C(O)S[Si](C)(C)C(C)(C)C1364.3Semi standard non polarhttps://arxiv.org/abs/1905.12712
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-Mercapto-2-methyl-1-butanol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0570-9000000000-f72ba4196e7975b5335e2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Mercapto-2-methyl-1-butanol GC-MS (1 TMS) - 70eV, Positivesplash10-00bi-9300000000-7b41ccbab208613ba11d2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Mercapto-2-methyl-1-butanol 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-Mercapto-2-methyl-1-butanol 10V, Positive-QTOFsplash10-0v4r-8900000000-5e34ada12abd963fce872017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Mercapto-2-methyl-1-butanol 20V, Positive-QTOFsplash10-0gbi-9400000000-9c83ed1a630d3ddbc3e92017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Mercapto-2-methyl-1-butanol 40V, Positive-QTOFsplash10-0aor-9000000000-f499776ef3366bfcaf5d2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Mercapto-2-methyl-1-butanol 10V, Negative-QTOFsplash10-000i-9200000000-27bde805096867899fa82017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Mercapto-2-methyl-1-butanol 20V, Negative-QTOFsplash10-0gbi-8900000000-2534c0b94e618f9632702017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Mercapto-2-methyl-1-butanol 40V, Negative-QTOFsplash10-053r-9000000000-33187bc0144b2bb628fe2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Mercapto-2-methyl-1-butanol 10V, Positive-QTOFsplash10-0v4i-4900000000-71aabec6729efc495e0e2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Mercapto-2-methyl-1-butanol 20V, Positive-QTOFsplash10-014i-9300000000-14c0e52525dea70ca29d2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Mercapto-2-methyl-1-butanol 40V, Positive-QTOFsplash10-0a4l-9000000000-70d37b57770cf5f97d192021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Mercapto-2-methyl-1-butanol 10V, Negative-QTOFsplash10-014i-0900000000-f0f5586815421622aa992021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Mercapto-2-methyl-1-butanol 20V, Negative-QTOFsplash10-014i-3900000000-3236ac829542c13fa9ca2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Mercapto-2-methyl-1-butanol 40V, Negative-QTOFsplash10-01q9-9000000000-49edcbc66520120d73022021-09-25Wishart 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
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB009790
KNApSAcK IDNot Available
Chemspider ID11346890
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound22327742
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1584181
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). EAFUS: Everything Added to Food in the United States.. .