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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:53:41 UTC
Update Date2022-03-07 02:55:26 UTC
HMDB IDHMDB0037645
Secondary Accession Numbers
  • HMDB37645
Metabolite Identification
Common NameFalcarinolone
DescriptionFalcarinolone 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, falcarinolone is considered to be a fatty alcohol. Based on a literature review a small amount of articles have been published on Falcarinolone.
Structure
Data?1563863065
Synonyms
ValueSource
8-Hydroxy-1,9-heptadecadien-4,6-diyn-3-oneHMDB
Chemical FormulaC17H22O2
Average Molecular Weight258.3554
Monoisotopic Molecular Weight258.161979948
IUPAC Name(9Z)-8-hydroxyheptadeca-1,9-dien-4,6-diyn-3-one
Traditional Name(9Z)-8-hydroxyheptadeca-1,9-dien-4,6-diyn-3-one
CAS Registry Number18089-23-1
SMILES
CCCCCCC\C=C/C(O)C#CC#CC(=O)C=C
InChI Identifier
InChI=1S/C17H22O2/c1-3-5-6-7-8-9-10-14-17(19)15-12-11-13-16(18)4-2/h4,10,14,17,19H,2-3,5-9H2,1H3/b14-10-
InChI KeySTNWZOBISHHDCD-UVTDQMKNSA-N
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
  • Alpha,beta-unsaturated ketone
  • Enone
  • Acryloyl-group
  • Secondary alcohol
  • Ketone
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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 Solubility19.97 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.004 g/LALOGPS
logP4.7ALOGPS
logP5.14ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)13.23ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity81.93 m³·mol⁻¹ChemAxon
Polarizability32.08 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+172.0131661259
DarkChem[M-H]-169.54131661259
DeepCCS[M+H]+166.47330932474
DeepCCS[M-H]-164.11530932474
DeepCCS[M-2H]-197.030932474
DeepCCS[M+Na]+173.07730932474
AllCCS[M+H]+169.432859911
AllCCS[M+H-H2O]+166.032859911
AllCCS[M+NH4]+172.632859911
AllCCS[M+Na]+173.532859911
AllCCS[M-H]-168.532859911
AllCCS[M+Na-2H]-169.532859911
AllCCS[M+HCOO]-170.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
FalcarinoloneCCCCCCC\C=C/C(O)C#CC#CC(=O)C=C3407.8Standard polar33892256
FalcarinoloneCCCCCCC\C=C/C(O)C#CC#CC(=O)C=C2041.6Standard non polar33892256
FalcarinoloneCCCCCCC\C=C/C(O)C#CC#CC(=O)C=C2197.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Falcarinolone,1TMS,isomer #1C=CC(=O)C#CC#CC(/C=C\CCCCCCC)O[Si](C)(C)C2235.5Semi standard non polar33892256
Falcarinolone,1TBDMS,isomer #1C=CC(=O)C#CC#CC(/C=C\CCCCCCC)O[Si](C)(C)C(C)(C)C2441.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Falcarinolone GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4l-9840000000-b065bfb2ce8c1e51dd322017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Falcarinolone GC-MS (1 TMS) - 70eV, Positivesplash10-05bf-9041000000-5870e9f73baa09bd66302017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Falcarinolone 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 - Falcarinolone 10V, Positive-QTOFsplash10-0a4i-0190000000-722e63d09026895f23f22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Falcarinolone 20V, Positive-QTOFsplash10-0a4i-5940000000-c7960e87006971d5d6e82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Falcarinolone 40V, Positive-QTOFsplash10-0kbf-9700000000-bc887cb7f5f7881e2e5e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Falcarinolone 10V, Negative-QTOFsplash10-0a4i-0290000000-7115c972e8a245710c9e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Falcarinolone 20V, Negative-QTOFsplash10-0pdi-2790000000-1349e06367a6fad2d63b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Falcarinolone 40V, Negative-QTOFsplash10-0ufr-7920000000-dfd9bc7e56dade4101872016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Falcarinolone 10V, Negative-QTOFsplash10-0a4i-0090000000-732764699572c35ea1ea2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Falcarinolone 20V, Negative-QTOFsplash10-0pdi-2590000000-ddab5062260a5971d6122021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Falcarinolone 40V, Negative-QTOFsplash10-0092-2900000000-af6f8afed32b9eec94c22021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Falcarinolone 10V, Positive-QTOFsplash10-052f-1890000000-a69f78bcefda8647022e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Falcarinolone 20V, Positive-QTOFsplash10-00dl-3950000000-a56f799091506dbfc9122021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Falcarinolone 40V, Positive-QTOFsplash10-014i-9800000000-5f9414a437164b118fa42021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • 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 IDFDB016761
KNApSAcK IDC00056596
Chemspider ID4946280
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6442185
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1862811
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.