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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:48:50 UTC
Update Date2022-03-07 02:55:23 UTC
HMDB IDHMDB0037563
Secondary Accession Numbers
  • HMDB37563
Metabolite Identification
Common NameTurmeronol B
DescriptionTurmeronol B belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review a significant number of articles have been published on Turmeronol B.
Structure
Data?1563863051
Synonyms
ValueSource
6-(2-Hydroxy-4-methylphenyl)-2-methyl-2-hepten-4-oneMeSH
(+)-Turmeronol bHMDB
Chemical FormulaC15H20O2
Average Molecular Weight232.3181
Monoisotopic Molecular Weight232.146329884
IUPAC Name6-(2-hydroxy-4-methylphenyl)-2-methylhept-2-en-4-one
Traditional Name6-(2-hydroxy-4-methylphenyl)-2-methylhept-2-en-4-one
CAS Registry Number131651-38-2
SMILES
CC(CC(=O)C=C(C)C)C1=C(O)C=C(C)C=C1
InChI Identifier
InChI=1S/C15H20O2/c1-10(2)7-13(16)9-12(4)14-6-5-11(3)8-15(14)17/h5-8,12,17H,9H2,1-4H3
InChI KeyWYIJOOQDLOBLCP-UHFFFAOYSA-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
  • Bisabolane sesquiterpenoid
  • Sesquiterpenoid
  • P-cymene
  • M-cresol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Toluene
  • Monocyclic benzene moiety
  • Benzenoid
  • Acryloyl-group
  • Enone
  • Alpha,beta-unsaturated ketone
  • Ketone
  • Carbonyl group
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Process
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility38.96 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.03 g/LALOGPS
logP3.39ALOGPS
logP4.27ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)9.46ChemAxon
pKa (Strongest Basic)-4.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity71.69 m³·mol⁻¹ChemAxon
Polarizability26.8 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]+158.44731661259
DarkChem[M-H]-157.81331661259
DeepCCS[M+H]+164.89130932474
DeepCCS[M-H]-162.53330932474
DeepCCS[M-2H]-195.41930932474
DeepCCS[M+Na]+170.98430932474
AllCCS[M+H]+153.832859911
AllCCS[M+H-H2O]+149.932859911
AllCCS[M+NH4]+157.432859911
AllCCS[M+Na]+158.432859911
AllCCS[M-H]-158.832859911
AllCCS[M+Na-2H]-159.232859911
AllCCS[M+HCOO]-159.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Turmeronol BCC(CC(=O)C=C(C)C)C1=C(O)C=C(C)C=C12864.3Standard polar33892256
Turmeronol BCC(CC(=O)C=C(C)C)C1=C(O)C=C(C)C=C11789.5Standard non polar33892256
Turmeronol BCC(CC(=O)C=C(C)C)C1=C(O)C=C(C)C=C11891.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Turmeronol B,1TMS,isomer #1CC(C)=CC(=O)CC(C)C1=CC=C(C)C=C1O[Si](C)(C)C1906.6Semi standard non polar33892256
Turmeronol B,1TMS,isomer #2CC(C)=CC(=CC(C)C1=CC=C(C)C=C1O)O[Si](C)(C)C2038.9Semi standard non polar33892256
Turmeronol B,2TMS,isomer #1CC(C)=CC(=CC(C)C1=CC=C(C)C=C1O[Si](C)(C)C)O[Si](C)(C)C2040.4Semi standard non polar33892256
Turmeronol B,2TMS,isomer #1CC(C)=CC(=CC(C)C1=CC=C(C)C=C1O[Si](C)(C)C)O[Si](C)(C)C2013.6Standard non polar33892256
Turmeronol B,1TBDMS,isomer #1CC(C)=CC(=O)CC(C)C1=CC=C(C)C=C1O[Si](C)(C)C(C)(C)C2146.2Semi standard non polar33892256
Turmeronol B,1TBDMS,isomer #2CC(C)=CC(=CC(C)C1=CC=C(C)C=C1O)O[Si](C)(C)C(C)(C)C2268.5Semi standard non polar33892256
Turmeronol B,2TBDMS,isomer #1CC(C)=CC(=CC(C)C1=CC=C(C)C=C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2486.2Semi standard non polar33892256
Turmeronol B,2TBDMS,isomer #1CC(C)=CC(=CC(C)C1=CC=C(C)C=C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2481.5Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Turmeronol B GC-MS (Non-derivatized) - 70eV, Positivesplash10-001r-9820000000-0448855c5c4aab88e24e2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Turmeronol B GC-MS (1 TMS) - 70eV, Positivesplash10-0a4i-6190000000-0e041b3893cbf56734652017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Turmeronol B GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Turmeronol B 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 - Turmeronol B 10V, Positive-QTOFsplash10-001i-1290000000-80e900dcebfa08f17aac2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Turmeronol B 20V, Positive-QTOFsplash10-001i-5930000000-3ee357706b441e751e3a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Turmeronol B 40V, Positive-QTOFsplash10-05o0-8900000000-1da7fe5de14b2e001de42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Turmeronol B 10V, Negative-QTOFsplash10-001i-1090000000-3d743a7012d2743c1bd32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Turmeronol B 20V, Negative-QTOFsplash10-053r-9480000000-4669575a429d2d6d64ac2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Turmeronol B 40V, Negative-QTOFsplash10-0a4i-9410000000-3e49641faa588ee446e42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Turmeronol B 10V, Positive-QTOFsplash10-0a4r-2900000000-b665fb0d729ec4b3e6df2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Turmeronol B 20V, Positive-QTOFsplash10-0apu-5900000000-744adc03cc1df60a7c872021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Turmeronol B 40V, Positive-QTOFsplash10-0a6u-9700000000-2e4e83ac7f4eddfedd162021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Turmeronol B 10V, Negative-QTOFsplash10-001i-0190000000-c4b5bbe2f24c77c3547c2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Turmeronol B 20V, Negative-QTOFsplash10-000t-2920000000-0ccc2e2ff5f06e4421e42021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Turmeronol B 40V, Negative-QTOFsplash10-00lr-6900000000-924237b968558884eab12021-09-25Wishart 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 IDFDB016645
KNApSAcK IDC00032432
Chemspider ID9130650
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10955433
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1862071
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.