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Identification
YMDB IDYMDB01714
NameHotrienol
SpeciesSaccharomyces cerevisiae
StrainBrewer's yeast
Description(3S),7-Dimethylocta-1,5,7-trien-3-ol 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 ) (3S),7-Dimethylocta-1,5,7-trien-3-ol is an extremely weak basic (essentially neutral) compound (based on its pKa) (3S),7-Dimethylocta-1,5,7-trien-3-ol may be a unique S. cerevisiae (yeast) metabolite.
Structure
Thumb
Synonyms
  • 3,7-Dimethyl-1,5(e),7-octatrien-3-ol
CAS number20053-88-7
WeightAverage: 152.2334
Monoisotopic: 152.120115134
InChI KeyZJIQIJIQBTVTDY-VOTSOKGWSA-N
InChIInChI=1S/C10H16O/c1-5-10(4,11)8-6-7-9(2)3/h5-7,11H,1-2,8H2,3-4H3/b7-6+
IUPAC Name(5E)-3,7-dimethylocta-1,5,7-trien-3-ol
Traditional IUPAC Name(5E)-3,7-dimethylocta-1,5,7-trien-3-ol
Chemical FormulaC10H16O
SMILESCC(=C)\C=C\CC(C)(O)C=C
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
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Charge0
Melting pointNot Available
Experimental Properties
PropertyValueReference
Water SolubilityNot AvailablePhysProp
LogPNot AvailablePhysProp
Predicted Properties
PropertyValueSource
Water Solubility0.31 g/LALOGPS
logP2.81ALOGPS
logP2.34ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)18.37ChemAxon
pKa (Strongest Basic)-1.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity50.25 m³·mol⁻¹ChemAxon
Polarizability18.32 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Biological Properties
Cellular LocationsNot Available
Organoleptic Properties
Flavour/OdourSource
FennelFDB004412
GingerFDB004412
HyacinthFDB004412
MyrceneFDB004412
OcimeneFDB004412
SweetFDB004412
TropicalFDB004412
SMPDB PathwaysNot Available
KEGG PathwaysNot Available
SMPDB ReactionsNot Available
KEGG ReactionsNot Available
Concentrations
Intracellular ConcentrationsNot Available
Extracellular ConcentrationsNot Available
Spectra
Spectra
References
References:Not Available
Synthesis Reference:Not Available
External Links:
ResourceLink
CHEBI IDNot Available
HMDB IDNot Available
Pubchem Compound ID5366264
Kegg IDNot Available
ChemSpider IDNot Available
FOODB IDFDB004412
Wikipedia IDNot Available
BioCyc IDNot Available