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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:42:54 UTC
Update Date2022-03-07 02:53:54 UTC
HMDB IDHMDB0033941
Secondary Accession Numbers
  • HMDB33941
Metabolite Identification
Common NameFalcarindiol
DescriptionFalcarindiol belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms. Based on a literature review a small amount of articles have been published on Falcarindiol.
Structure
Data?1563862485
Synonyms
ValueSource
1,9-Heptadecadiene-4,6-diyne-3,8-diolHMDB
FalcalindiolHMDB
Heptadeca-1,9-diene-4,6-diyne-3,8-diolHMDB
FalcarindiolMeSH
Chemical FormulaC17H24O2
Average Molecular Weight260.3713
Monoisotopic Molecular Weight260.177630012
IUPAC Name(9Z)-heptadeca-1,9-dien-4,6-diyne-3,8-diol
Traditional Name(9Z)-heptadeca-1,9-dien-4,6-diyne-3,8-diol
CAS Registry Number55297-87-5
SMILES
CCCCCCC\C=C/C(O)C#CC#CC(O)C=C
InChI Identifier
InChI=1S/C17H24O2/c1-3-5-6-7-8-9-10-14-17(19)15-12-11-13-16(18)4-2/h4,10,14,16-19H,2-3,5-9H2,1H3/b14-10-
InChI KeyQWCNQXNAFCBLLV-UVTDQMKNSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty alcohols
Direct ParentLong-chain fatty alcohols
Alternative Parents
Substituents
  • Long chain fatty alcohol
  • Secondary alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Disposition
Process
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point406.00 to 408.00 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility1.74 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP6.318 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0074 g/LALOGPS
logP4.4ALOGPS
logP4.38ChemAxon
logS-4.6ALOGPS
pKa (Strongest Acidic)13.03ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity82.63 m³·mol⁻¹ChemAxon
Polarizability32.6 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+173.24531661259
DarkChem[M-H]-169.34531661259
DeepCCS[M+H]+165.79230932474
DeepCCS[M-H]-163.43430932474
DeepCCS[M-2H]-196.83730932474
DeepCCS[M+Na]+173.26730932474
AllCCS[M+H]+171.532859911
AllCCS[M+H-H2O]+168.132859911
AllCCS[M+NH4]+174.632859911
AllCCS[M+Na]+175.532859911
AllCCS[M-H]-169.432859911
AllCCS[M+Na-2H]-170.532859911
AllCCS[M+HCOO]-171.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
FalcarindiolCCCCCCC\C=C/C(O)C#CC#CC(O)C=C3388.0Standard polar33892256
FalcarindiolCCCCCCC\C=C/C(O)C#CC#CC(O)C=C2112.4Standard non polar33892256
FalcarindiolCCCCCCC\C=C/C(O)C#CC#CC(O)C=C2214.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Falcarindiol,1TMS,isomer #1C=CC(O)C#CC#CC(/C=C\CCCCCCC)O[Si](C)(C)C2177.6Semi standard non polar33892256
Falcarindiol,1TMS,isomer #2C=CC(C#CC#CC(O)/C=C\CCCCCCC)O[Si](C)(C)C2168.2Semi standard non polar33892256
Falcarindiol,2TMS,isomer #1C=CC(C#CC#CC(/C=C\CCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C2245.9Semi standard non polar33892256
Falcarindiol,1TBDMS,isomer #1C=CC(O)C#CC#CC(/C=C\CCCCCCC)O[Si](C)(C)C(C)(C)C2405.4Semi standard non polar33892256
Falcarindiol,1TBDMS,isomer #2C=CC(C#CC#CC(O)/C=C\CCCCCCC)O[Si](C)(C)C(C)(C)C2396.8Semi standard non polar33892256
Falcarindiol,2TBDMS,isomer #1C=CC(C#CC#CC(/C=C\CCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2683.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Falcarindiol GC-MS (Non-derivatized) - 70eV, Positivesplash10-055f-8590000000-56423103ca86a49288f22017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Falcarindiol GC-MS (2 TMS) - 70eV, Positivesplash10-00p0-9017000000-7ea5d1af5ad50dc9ccb52017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Falcarindiol 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 - Falcarindiol 10V, Positive-QTOFsplash10-03di-0190000000-987c5e9a9baa4f4944aa2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Falcarindiol 20V, Positive-QTOFsplash10-0btc-5940000000-d7d928df501704ad33752016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Falcarindiol 40V, Positive-QTOFsplash10-054o-9400000000-403409c87071f01c0efa2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Falcarindiol 10V, Negative-QTOFsplash10-0a4i-0290000000-70a8b549b50bdf8d2c272016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Falcarindiol 20V, Negative-QTOFsplash10-0a4i-2690000000-83f6a37d0058a883319c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Falcarindiol 40V, Negative-QTOFsplash10-056r-9730000000-b14922a82630538c30f92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Falcarindiol 10V, Negative-QTOFsplash10-0a4i-0090000000-056c723703ca0de329452021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Falcarindiol 20V, Negative-QTOFsplash10-0a4i-3490000000-ec3c9d3f585ae66bf4742021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Falcarindiol 40V, Negative-QTOFsplash10-008j-3900000000-318bbf640f23c7f5a9f92021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Falcarindiol 10V, Positive-QTOFsplash10-0006-2690000000-622e606c86199cb9f3e32021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Falcarindiol 20V, Positive-QTOFsplash10-00tf-5940000000-954594ef83442f8b38742021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Falcarindiol 40V, Positive-QTOFsplash10-014i-9800000000-f0cf7c3b69f30938173a2021-09-22Wishart 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 IDFDB012149
KNApSAcK IDC00001283
Chemspider ID4476194
KEGG Compound IDC08449
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkFalcarindiol
METLIN IDNot Available
PubChem Compound5317309
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1615911
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.