Hmdb loader
You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:29:28 UTC
Update Date2021-09-14 15:47:53 UTC
HMDB IDHMDB0038211
Secondary Accession Numbers
  • HMDB38211
Metabolite Identification
Common 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.
Structure
Data?1563863158
Synonyms
ValueSource
(+)-Humulenol IHMDB
Chemical FormulaC15H24O
Average Molecular Weight220.3505
Monoisotopic Molecular Weight220.18271539
IUPAC Name(4Z,7Z)-3,3,7-trimethyl-11-methylidenecycloundeca-4,7-dien-1-ol
Traditional Name(4Z,7Z)-3,3,7-trimethyl-11-methylidenecycloundeca-4,7-dien-1-ol
CAS Registry Number19888-01-8
SMILES
C\C1=C\CCC(=C)C(O)CC(C)(C)\C=C/C1
InChI Identifier
InChI=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
Chemical Taxonomy
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

Biological location

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 Solubility0.039 g/LALOGPS
logP10(4.57) g/LALOGPS
logP10(3.71) g/LChemAxon
logS10(-3.8) g/LALOGPS
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
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+150.38131661259
DarkChem[M-H]-149.11431661259
DeepCCS[M+H]+159.24530932474
DeepCCS[M-H]-156.88730932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Humulenol IC\C1=C\CCC(=C)C(O)CC(C)(C)\C=C/C12315.5Standard polar33892256
Humulenol IC\C1=C\CCC(=C)C(O)CC(C)(C)\C=C/C11609.8Standard non polar33892256
Humulenol IC\C1=C\CCC(=C)C(O)CC(C)(C)\C=C/C11588.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Humulenol I,1TMS,isomer #1C=C1CC/C=C(/C)C/C=C\C(C)(C)CC1O[Si](C)(C)C1722.1Semi standard non polar33892256
Humulenol I,1TBDMS,isomer #1C=C1CC/C=C(/C)C/C=C\C(C)(C)CC1O[Si](C)(C)C(C)(C)C1951.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Humulenol I GC-MS (Non-derivatized) - 70eV, Positivesplash10-0zg0-0390000000-2267c96034f46fce63e32017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Humulenol I GC-MS (1 TMS) - 70eV, Positivesplash10-00b9-9070000000-629aa688d5e818f233b02017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Humulenol I 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 - Humulenol I 10V, Positive-QTOFsplash10-0uk9-0090000000-65f98be7b622d528aa112016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Humulenol I 20V, Positive-QTOFsplash10-0uk9-2790000000-6ac677531fbd7d3d10732016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Humulenol I 40V, Positive-QTOFsplash10-0gj0-9800000000-2660ea39d841bcd0fed82016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Humulenol I 10V, Negative-QTOFsplash10-014i-0090000000-3a967001729fbda285882016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Humulenol I 20V, Negative-QTOFsplash10-014i-0190000000-a62e00d7e3cfd3b87ea72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Humulenol I 40V, Negative-QTOFsplash10-0f9f-2920000000-7188a2941206c009ab3a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Humulenol I 10V, Positive-QTOFsplash10-0uk9-0090000000-b7def8e32c7fa266ec132021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Humulenol I 20V, Positive-QTOFsplash10-0uk9-0090000000-8e8d6f64116dc09f94472021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Humulenol I 40V, Positive-QTOFsplash10-0f79-0950000000-91e93c315694e91030c62021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Humulenol I 10V, Negative-QTOFsplash10-014i-0090000000-4af4c4ee1c4acef7e18b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Humulenol I 20V, Negative-QTOFsplash10-0gb9-0090000000-d7460b456bcd0b7790532021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Humulenol I 40V, Negative-QTOFsplash10-014i-0290000000-2e5614011b077d98d3632021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • 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 IDFDB017453
KNApSAcK IDC00012464
Chemspider ID35014537
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound101417891
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1027231
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.