Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:57:41 UTC
Update Date2022-03-07 02:54:00 UTC
HMDB IDHMDB0034167
Secondary Accession Numbers
  • HMDB34167
Metabolite Identification
Common NameFalcarindiol 3-acetate
DescriptionFalcarindiol 3-acetate belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. Based on a literature review a small amount of articles have been published on Falcarindiol 3-acetate.
Structure
Data?1563862521
Synonyms
ValueSource
Falcarindiol 3-acetic acidGenerator
(9E)-8-Hydroxyheptadeca-1,9-dien-4,6-diyn-3-yl acetic acidHMDB
Chemical FormulaC19H26O3
Average Molecular Weight302.4079
Monoisotopic Molecular Weight302.188194698
IUPAC Name(9E)-8-hydroxyheptadeca-1,9-dien-4,6-diyn-3-yl acetate
Traditional Name(9E)-8-hydroxyheptadeca-1,9-dien-4,6-diyn-3-yl acetate
CAS Registry Number111264-34-7
SMILES
CCCCCCC\C=C\C(O)C#CC#CC(OC(C)=O)C=C
InChI Identifier
InChI=1S/C19H26O3/c1-4-6-7-8-9-10-11-14-18(21)15-12-13-16-19(5-2)22-17(3)20/h5,11,14,18-19,21H,2,4,6-10H2,1,3H3/b14-11+
InChI KeyUZDRBZORBWOTCF-SDNWHVSQSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty alcohol esters
Direct ParentFatty alcohol esters
Alternative Parents
Substituents
  • Fatty alcohol ester
  • Fatty alcohol
  • Secondary alcohol
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • 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 Solubility1 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
logP5.01ALOGPS
logP4.82ChemAxon
logS-4.9ALOGPS
pKa (Strongest Acidic)13.5ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity91.78 m³·mol⁻¹ChemAxon
Polarizability36.95 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]+183.23631661259
DarkChem[M-H]-180.53431661259
DeepCCS[M+H]+177.17830932474
DeepCCS[M-H]-174.8230932474
DeepCCS[M-2H]-207.70730932474
DeepCCS[M+Na]+183.27230932474
AllCCS[M+H]+183.232859911
AllCCS[M+H-H2O]+180.132859911
AllCCS[M+NH4]+186.132859911
AllCCS[M+Na]+186.932859911
AllCCS[M-H]-179.032859911
AllCCS[M+Na-2H]-180.332859911
AllCCS[M+HCOO]-181.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Falcarindiol 3-acetateCCCCCCC\C=C\C(O)C#CC#CC(OC(C)=O)C=C3597.6Standard polar33892256
Falcarindiol 3-acetateCCCCCCC\C=C\C(O)C#CC#CC(OC(C)=O)C=C2238.6Standard non polar33892256
Falcarindiol 3-acetateCCCCCCC\C=C\C(O)C#CC#CC(OC(C)=O)C=C2335.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Falcarindiol 3-acetate,1TMS,isomer #1C=CC(C#CC#CC(/C=C/CCCCCCC)O[Si](C)(C)C)OC(C)=O2293.4Semi standard non polar33892256
Falcarindiol 3-acetate,1TBDMS,isomer #1C=CC(C#CC#CC(/C=C/CCCCCCC)O[Si](C)(C)C(C)(C)C)OC(C)=O2519.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Falcarindiol 3-acetate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9270000000-efd429eb582e628c12e22017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Falcarindiol 3-acetate GC-MS (1 TMS) - 70eV, Positivesplash10-002f-9024000000-3ca52e7e5f27455798092017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Falcarindiol 3-acetate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Falcarindiol 3-acetate 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 3-acetate 10V, Positive-QTOFsplash10-0udi-1296000000-41a8706529368342a8002016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Falcarindiol 3-acetate 20V, Positive-QTOFsplash10-01ox-4961000000-5da259c6e5aff732d2762016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Falcarindiol 3-acetate 40V, Positive-QTOFsplash10-052f-9520000000-8786771ba8a4772a8b4d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Falcarindiol 3-acetate 10V, Negative-QTOFsplash10-0udi-2369000000-40cac95e81d220003e632016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Falcarindiol 3-acetate 20V, Negative-QTOFsplash10-0pb9-6793000000-50d0ed314cdef687966e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Falcarindiol 3-acetate 40V, Negative-QTOFsplash10-0a4l-8970000000-97cb520d7be075e8a8332016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Falcarindiol 3-acetate 10V, Negative-QTOFsplash10-0pb9-9036000000-f467c9b4bba6d8c634fa2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Falcarindiol 3-acetate 20V, Negative-QTOFsplash10-0a4i-9020000000-ee13adc25dafad924b682021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Falcarindiol 3-acetate 40V, Negative-QTOFsplash10-0a4i-9000000000-63aab01f12b35dbfac2a2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Falcarindiol 3-acetate 10V, Positive-QTOFsplash10-0fe0-0191000000-b458c57ff8cc7d472a792021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Falcarindiol 3-acetate 20V, Positive-QTOFsplash10-00g0-2590000000-1148ca376401b292db182021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Falcarindiol 3-acetate 40V, Positive-QTOFsplash10-004i-9500000000-dcc76f19f38f114498732021-09-24Wishart 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 IDFDB012453
KNApSAcK IDNot Available
Chemspider ID35013704
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131751532
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1840891
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.