Showing Compound Card for Kinoprene (CDB006279)

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Record Information
Version1.0
Created at2020-07-28 20:24:35 UTC
Updated at2020-11-18 16:40:16 UTC
CannabisDB IDCDB006279
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameKinoprene
Descriptionkinoprene belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. kinoprene is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(e,e)-2-Propynyl 3,7,11-trimethyl-2,4-dodecadienoateChEBI
(e,e)-3,7,11-Trimethyl-2,4-dodecadienoic acid 2-propynyl esterChEBI
2-Propynyl (e,e)-3,7,11-trimethyl-2,4-dodecadienoateChEBI
(e,e)-2-Propynyl 3,7,11-trimethyl-2,4-dodecadienoic acidGenerator
(e,e)-3,7,11-Trimethyl-2,4-dodecadienoate 2-propynyl esterGenerator
2-Propynyl (e,e)-3,7,11-trimethyl-2,4-dodecadienoic acidGenerator
Prop-2-ynyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoic acidGenerator
ZR 777, (e,e)-IsomerMeSH
ZR 777, (S-(e,e))-IsomerMeSH
ZR 777, ((e,e)-(+-))-IsomerMeSH
ZR 777, (R-(e,e))-IsomerMeSH
ZR-777 5EMeSH
KinoprenMeSH
Chemical FormulaC18H28O2
Average Molecular Weight276.42
Monoisotopic Molecular Weight276.208930142
IUPAC Nameprop-2-yn-1-yl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate
Traditional Nameenstar
CAS Registry NumberNot Available
SMILES
[H]\C(CC(C)CCCC(C)C)=C(\[H])/C(/C)=C(\[H])C(=O)OCC#C
InChI Identifier
InChI=1S/C18H28O2/c1-6-13-20-18(19)14-17(5)12-8-11-16(4)10-7-9-15(2)3/h1,8,12,14-16H,7,9-11,13H2,2-5H3/b12-8+,17-14+
InChI KeyFZRBKIRIBLNOAM-WHVZTFIZSA-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
  • Sesquiterpenoid
  • Farsesane sesquiterpenoid
  • Fatty acid ester
  • Fatty acyl
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Carboxylic acid ester
  • Acetylide
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organooxygen compound
  • Carbonyl group
  • Organic oxide
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Not Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP5.78ALOGPS
logP5.54ChemAxon
logS-5.4ALOGPS
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity86.62 m³·mol⁻¹ChemAxon
Polarizability33.71 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSKinoprene, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-1590000000-5c87df8beab837d6141c2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-3910000000-9214c40bbf2b145121bf2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ab9-9600000000-073f676d7cc23bf83ee32016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00or-1090000000-61aa5d10f8c423dceaad2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0690-3090000000-28da8a3f897fe8aaa33d2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9350000000-f682192b997219c777db2016-08-03View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC19042
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6434236
PDB IDNot Available
ChEBI ID39243
References
General References
  1. Moulins JR, Blais M, Montsion K, Tully J, Mohan W, Gagnon M, McRitchie T, Kwong K, Snider N, Blais DR: Multiresidue Method of Analysis of Pesticides in Medical Cannabis. J AOAC Int. 2018 Nov 1;101(6):1948-1960. doi: 10.5740/jaoacint.17-0495. Epub 2018 May 29. [PubMed:29843862 ]