You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Yeast Metabolome Database.
Identification
YMDB IDYMDB01475
Name1-Heptanol
SpeciesSaccharomyces cerevisiae
StrainBrewer's yeast
Description1-Heptanol, also known as heptan-1-ol or heptyl alcohol, belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. Thus, 1-heptanol is considered to be a fatty alcohol lipid molecule. 1-Heptanol is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
Structure
Thumb
Synonyms
  • 1-HeptanoI
  • 1-Heptyl alcohol
  • 1-Hydroxyheptane
  • Alcohol C7
  • Enanthic alcohol
  • Enanthyl alcohol
  • Gentanol
  • Heptan-1-ol
  • Heptane-1-ol
  • Heptanol-1
  • Heptyl alcohol
  • Heptyl alcohol, n-
  • n-C7H15OH
  • n-Heptan-1-ol
  • n-Heptanol
  • n-Heptanol-1
  • n-Heptyl alcohol
  • 1-Hydroxy heptane
  • Alcohol C-7
  • FEMA 2548
  • Heptanol
  • Hydroxy heptane
  • Heptyl alcohol, 8ci
  • 1 Heptanol
  • 1-Heptanol
  • N Heptanol
  • Alcohol, heptyl
CAS number111-70-6
WeightAverage: 116.2013
Monoisotopic: 116.120115134
InChI KeyBBMCTIGTTCKYKF-UHFFFAOYSA-N
InChIInChI=1S/C7H16O/c1-2-3-4-5-6-7-8/h8H,2-7H2,1H3
IUPAC Nameheptan-1-ol
Traditional IUPAC Nameheptanol
Chemical FormulaC7H16O
SMILESCCCCCCCO
Chemical Taxonomy
Description belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty alcohols
Direct ParentFatty alcohols
Alternative Parents
Substituents
  • Fatty alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Physical Properties
StateLiquid
Charge0
Melting point-34 °C
Experimental Properties
PropertyValueReference
Water Solubility1.67 mg/mL at 25 oC [YALKOWSKY,SH & HE,Y (2003)]PhysProp
LogP2.62 [SANGSTER (1994)]PhysProp
Predicted Properties
PropertyValueSource
Water Solubility2.32 g/LALOGPS
logP2.53ALOGPS
logP2.14ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)16.84ChemAxon
pKa (Strongest Basic)-2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity35.94 m³·mol⁻¹ChemAxon
Polarizability15.33 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Biological Properties
Cellular Locations
  • extracellular
Organoleptic Properties
Flavour/OdourSource
ChemicalFDB008053
CoconutFDB008053
GreenFDB008053
HerbalFDB008053
LeafyFDB008053
MustyFDB008053
PeonyFDB008053
StrawberryFDB008053
SweetFDB008053
VioletFDB008053
WoodyFDB008053
SMPDB PathwaysNot Available
KEGG PathwaysNot Available
SMPDB ReactionsNot Available
KEGG ReactionsNot Available
Concentrations
Intracellular ConcentrationsNot Available
Extracellular ConcentrationsNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0596-9000000000-93440ca41816ed93e8b5JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-d5f79579e8c1fb0a32e5JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-0002-9200000000-b7cf5d50ed7cd0f902e2JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0596-9000000000-7ad1437199575e596cd7JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0abc-9000000000-ceab83b0d081a68b9a5fJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-006t-9000000000-a85a7669aa0611f3ad11JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0596-9000000000-9bf66315002a7c811643JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052f-9000000000-89db7fcf8c9317d5c811JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0596-9000000000-93440ca41816ed93e8b5JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-d5f79579e8c1fb0a32e5JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-0002-9200000000-b7cf5d50ed7cd0f902e2JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0596-9000000000-7ad1437199575e596cd7JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0abc-9000000000-ceab83b0d081a68b9a5fJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-006t-9000000000-a85a7669aa0611f3ad11JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0596-9000000000-9bf66315002a7c811643JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052f-9000000000-89db7fcf8c9317d5c811JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a6u-9000000000-4e9ba43d6b76ef01e98aJSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00di-9300000000-af3585ef94af57c9a5afJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00kb-9600000000-fdb7b89adbde443f8a59JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9200000000-bbb4489b26abd8785feaJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-ea14a8ed4a036aeea67aJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-3900000000-4de6b8b8443185a81d07JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-9700000000-ae0bab9e84d3e7f4245cJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kn-9000000000-4a8f8f7277aba7c165abJSpectraViewer
MSMass Spectrum (Electron Ionization)splash10-0abc-9000000000-813bf5bdd7bd19f566f9JSpectraViewer | MoNA
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
References
References:
  • Verstrepen, K. J., Van Laere, S. D., Vanderhaegen, B. M., Derdelinckx, G., Dufour, J. P., Pretorius, I. S., Winderickx, J., Thevelein, J. M., Delvaux, F. R. (2003). "Expression levels of the yeast alcohol acetyltransferase genes ATF1, Lg-ATF1, and ATF2 control the formation of a broad range of volatile esters." Appl Environ Microbiol 69:5228-5237.12957907
  • Tsakiris, A., Koutinas, A. A., Psarianos, C., Kourkoutas, Y., Bekatorou, A. (2010). "A new process for wine production by penetration of yeast in uncrushed frozen grapes." Appl Biochem Biotechnol 162:1109-1121.20151225
Synthesis Reference:Not Available
External Links:
ResourceLink
CHEBI ID43003
HMDB IDHMDB0031479
Pubchem Compound ID8129
Kegg IDNot Available
ChemSpider ID7837
FOODB IDFDB008053
Wikipedia1-Heptanol
BioCyc IDNot Available

Enzymes

General function:
Involved in alcohol O-acetyltransferase activity
Specific function:
Catalyzes the esterification of isoamyl alcohol and various other alcohols by acetyl-CoA
Gene Name:
ATF1
Uniprot ID:
P40353
Molecular weight:
61035.5
Reactions
Acetyl-CoA + an alcohol → CoA + an acetyl ester.
General function:
Involved in alcohol O-acetyltransferase activity
Specific function:
Acetyl-CoA + an alcohol = CoA + an acetyl ester
Gene Name:
ATF2
Uniprot ID:
P53296
Molecular weight:
61897.5
Reactions
Acetyl-CoA + an alcohol → CoA + an acetyl ester.