Record Information
Version1.0
Creation date2010-04-08 22:13:06 UTC
Update date2019-11-26 03:14:53 UTC
Primary IDFDB017453
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameHumulenol I
DescriptionHumulenol I belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review a small amount of articles have been published on Humulenol I.
CAS Number19888-01-8
Structure
Thumb
Synonyms
SynonymSource
(+)-Humulenol IHMDB
Humulenol Idb_source
Predicted Properties
PropertyValueSource
Water Solubility0.039 g/LALOGPS
logP4.57ALOGPS
logP3.71ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)19.06ChemAxon
pKa (Strongest Basic)-1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity71.99 m³·mol⁻¹ChemAxon
Polarizability26.77 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC15H24O
IUPAC name(4Z,7Z)-3,3,7-trimethyl-11-methylidenecycloundeca-4,7-dien-1-ol
InChI IdentifierInChI=1S/C15H24O/c1-12-7-5-9-13(2)14(16)11-15(3,4)10-6-8-12/h6-7,10,14,16H,2,5,8-9,11H2,1,3-4H3/b10-6-,12-7-
InChI KeyNMGJCQNNUTYSJJ-XDPIJNQUSA-N
Isomeric SMILESC\C1=C\CCC(=C)C(O)CC(C)(C)\C=C/C1
Average Molecular Weight220.3505
Monoisotopic Molecular Weight220.18271539
Classification
Description Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassSesquiterpenoids
Direct ParentSesquiterpenoids
Alternative Parents
Substituents
  • Humulane sesquiterpenoid
  • Sesquiterpenoid
  • Secondary alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 81.76%; H 10.98%; O 7.26%DFC
Melting PointNot Available
Boiling PointBp3.5 128-130°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical Rotation[a]30D +25.9 (c, 1.8 in CHCl3)DFC
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSHumulenol I, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0zg0-0390000000-2267c96034f46fce63e3Spectrum
Predicted GC-MSHumulenol I, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00b9-9070000000-629aa688d5e818f233b0Spectrum
Predicted GC-MSHumulenol I, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0uk9-0090000000-65f98be7b622d528aa11Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0uk9-2790000000-6ac677531fbd7d3d1073Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gj0-9800000000-2660ea39d841bcd0fed8Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0090000000-3a967001729fbda28588Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0190000000-a62e00d7e3cfd3b87ea7Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0f9f-2920000000-7188a2941206c009ab3aSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0uk9-0090000000-b7def8e32c7fa266ec13Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0uk9-0090000000-8e8d6f64116dc09f9447Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f79-0950000000-91e93c315694e91030c6Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0090000000-4af4c4ee1c4acef7e18bSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0gb9-0090000000-d7460b456bcd0b779053Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-0290000000-2e5614011b077d98d363Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB38211
CRC / DFC (Dictionary of Food Compounds) IDKXR75-P:KXR75-P
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00012464
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference