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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:33:29 UTC
Update Date2021-10-13 06:56:22 UTC
HMDB IDHMDB0036420
Secondary Accession Numbers
  • HMDB36420
Metabolite Identification
Common NameSpathulenol
DescriptionSpathulenol belongs to the class of organic compounds known as 5,10-cycloaromadendrane sesquiterpenoids. These are aromadendrane sesquiterpenoids that arise from the C5-C10 cyclization of the aromadendrane skeleton. Based on a literature review a significant number of articles have been published on Spathulenol.
Structure
Data?1601221400
Synonyms
ValueSource
(+)-SpathulenolHMDB
EspatulenolHMDB
Chemical FormulaC15H24O
Average Molecular Weight220.356
Monoisotopic Molecular Weight220.182715393
IUPAC Name(1aR,4aR,7S,7aR,7bR)-1,1,7-trimethyl-4-methylidene-decahydro-1H-cyclopropa[e]azulen-7-ol
Traditional Name(1aR,4aR,7S,7aR,7bR)-1,1,7-trimethyl-4-methylidene-octahydrocyclopropa[e]azulen-7-ol
CAS Registry Number6750-60-3
SMILES
[H][C@@]12CC[C@](C)(O)[C@@]1([H])[C@H]1[C@@H](CCC2=C)C1(C)C
InChI Identifier
InChI=1S/C15H24O/c1-9-5-6-11-13(14(11,2)3)12-10(9)7-8-15(12,4)16/h10-13,16H,1,5-8H2,2-4H3/t10-,11+,12+,13+,15-/m0/s1
InChI KeyFRMCCTDTYSRUBE-BGPZULBFSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 5,10-cycloaromadendrane sesquiterpenoids. These are aromadendrane sesquiterpenoids that arise from the C5-C10 cyclization of the aromadendrane skeleton.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassSesquiterpenoids
Direct Parent5,10-cycloaromadendrane sesquiterpenoids
Alternative Parents
Substituents
  • 5,10-cycloaromadendrane sesquiterpenoid
  • Guaiane sesquiterpenoid
  • Tertiary alcohol
  • Cyclic alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic 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 Point296.00 to 298.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility12.44 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP4.406 (est)The Good Scents Company Information System
Experimental Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.032 g/LALOGPS
logP10(2.75) g/LALOGPS
logP10(2.83) g/LChemAxon
logS10(-3.8) g/LALOGPS
pKa (Strongest Acidic)19.93ChemAxon
pKa (Strongest Basic)-0.64ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity66.38 m³·mol⁻¹ChemAxon
Polarizability26.66 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Spectral Properties

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Spathulenol,1TMS,#1C=C1CC[C@@H]2[C@H]([C@H]3[C@H]1CC[C@]3(C)O[Si](C)(C)C)C2(C)C1700.8Semi standard non polarhttps://arxiv.org/abs/1905.12712
Spathulenol,1TBDMS,#1C=C1CC[C@@H]2[C@H]([C@H]3[C@H]1CC[C@]3(C)O[Si](C)(C)C(C)(C)C)C2(C)C1934.8Semi standard non polarhttps://arxiv.org/abs/1905.12712
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Spathulenol 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 - Spathulenol 10V, Positive-QTOFsplash10-00di-0190000000-57b710c0aba12aa17a672021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Spathulenol 20V, Positive-QTOFsplash10-00vi-9320000000-1faf8e3adcea846bca5e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Spathulenol 40V, Positive-QTOFsplash10-057i-9300000000-b80a0606ec11a8631e5a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Spathulenol 10V, Negative-QTOFsplash10-014i-0090000000-4af4c4ee1c4acef7e18b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Spathulenol 20V, Negative-QTOFsplash10-014i-0090000000-4af4c4ee1c4acef7e18b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Spathulenol 40V, Negative-QTOFsplash10-014i-0290000000-7fd43fc130e47d57a2052021-09-22Wishart 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 IDNot Available
KNApSAcK IDC00000149
Chemspider ID83268
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkSpathulenol
METLIN IDNot Available
PubChem Compound92231
PDB IDNot Available
ChEBI ID132824
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1058861
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.