(2-trans-6-trans)-farnesoate (CHEM041718)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-27 01:40:15 UTC
Update Date2016-11-09 01:22:31 UTC
Accession NumberCHEM041718
Identification
Common Name(2-trans-6-trans)-farnesoate
ClassSmall Molecule
DescriptionA polyunsaturated fatty acid anion obtained by deprotonation of the carboxy group of (2E,6E)-farnesoic acid; major species at pH 7.3.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
(2E,6E)-Farnesoic acidGenerator
(2-trans-6-trans)-FarnesoateMetaCyc
(2E,6E)-3,7,11-Trimethyl-2,6,10-dodecatrienoic acidMetaCyc
(2E,6E)-Farnesenic acidMetaCyc
(2E,6E)-Farnesic acidMetaCyc
(2E,6E)-Farnesylic acidMetaCyc
(2E,6E)-3,7,11-Trimethyl-dodeca-2,6,10-trienoic acidMetaCyc
trans,trans-Farnesoic acidMetaCyc
(e,e)-Farnesoic acidMetaCyc
all-trans-Farnesoic acidMetaCyc
(2-trans-6-trans) Farnesoic acidMetaCyc
(2-trans-6-trans)-Farnesoic acidGenerator
(2E,6E)-3,7,11-Trimethyl-2,6,10-dodecatrienoateGenerator
(2E,6E)-FarnesenateGenerator
(2E,6E)-FarnesateGenerator
(2E,6E)-FarnesylateGenerator
(2E,6E)-3,7,11-Trimethyl-dodeca-2,6,10-trienoateGenerator
trans,trans-FarnesoateGenerator
(e,e)-FarnesoateGenerator
all-trans-FarnesoateGenerator
(2-trans-6-trans) FarnesoateGenerator
Chemical FormulaC15H23O2
Average Molecular Mass235.348 g/mol
Monoisotopic Mass235.170 g/mol
CAS Registry NumberNot Available
IUPAC Name(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate
Traditional Name(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate
SMILES[H]\C(CC\C(C)=C(/[H])C([O-])=O)=C(\C)CCC=C(C)C
InChI IdentifierInChI=1S/C15H24O2/c1-12(2)7-5-8-13(3)9-6-10-14(4)11-15(16)17/h7,9,11H,5-6,8,10H2,1-4H3,(H,16,17)/p-1/b13-9+,14-11+
InChI KeyWJHFZYAELPOJIV-IJFRVEDASA-M
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
  • Medium-chain fatty acid
  • Branched fatty acid
  • Methyl-branched fatty acid
  • Unsaturated fatty acid
  • Fatty acyl
  • Fatty acid
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • Organic oxygen compound
  • Carbonyl group
  • Organic anion
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.041 g/LALOGPS
logP4.99ALOGPS
logP4.48ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)5.12ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area40.13 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity85.69 m³·mol⁻¹ChemAxon
Polarizability28.3 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000f-0970000000-448d8f7e33890672f2dcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0950000000-1eac6610fd7ca0af0fd3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00bc-1920000000-006da47fc416f84171a0Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0303953
FooDB IDFDB030091
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDCPD-12585
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID10644732
ChEBI ID83276
PubChem Compound ID21895630
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available