(3S,6E)-Nerolidol (CHEM034758)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 05:11:34 UTC
Update Date2016-11-09 01:21:11 UTC
Accession NumberCHEM034758
Identification
Common Name(3S,6E)-Nerolidol
ClassSmall Molecule
DescriptionAn isomer of nerolidol, a naturally occurring sesquiterpene found in the essential oils of many types of plants and flowers
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(+)-trans-NerolidolHMDB
(3S)-(e)-NerolidolHMDB
(3S)-trans-NerolidolHMDB
(S)-(+)-trans-NerolidolHMDB
(S)-trans-NerolidolHMDB
(S,e)-NerolidolHMDB
1,6,10-Dodecatrien-3-ol, 3,7,11-trimethyl-, (e)-(S)-(+)- (8ci)HMDB
3,7,11-Trimethyl-(3S,6E)-1,6,10-dodecatrien-3-olHMDB
3,7,11-Trimethyl-[S-(e)]-1,6,10-dodecatrien-3-olHMDB
trans-(+)-NerolidolHMDB
Chemical FormulaC13H22O
Average Molecular Mass194.313 g/mol
Monoisotopic Mass194.167 g/mol
CAS Registry Number1119-38-6
IUPAC Name(3S,6E)-3,7-dimethylundeca-1,6,10-trien-3-ol
Traditional Name(3S,6E)-3,7-dimethylundeca-1,6,10-trien-3-ol
SMILESC\C(CCC=C)=C/CC[C@](C)(O)C=C
InChI IdentifierInChI=1S/C13H22O/c1-5-7-9-12(3)10-8-11-13(4,14)6-2/h5-6,10,14H,1-2,7-9,11H2,3-4H3/b12-10+/t13-/m1/s1
InChI KeyJIFKIUVSUFVKTE-RSKUSDAESA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentAcyclic monoterpenoids
Alternative Parents
Substituents
  • Acyclic monoterpenoid
  • Tertiary alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
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 Solubility0.036 g/LALOGPS
logP4.05ALOGPS
logP3.68ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)18.46ChemAxon
pKa (Strongest Basic)-1.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity64.05 m³·mol⁻¹ChemAxon
Polarizability24.22 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - GC-EI-Q (Non-derivatized)splash10-00kf-9300000000-87c392b8c742170b27d2Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-9500000000-0a36ae94fa3b188bbcceSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0006-7940000000-c3211411f42209c3ff07Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004j-1900000000-ffb76017693215cbc7b9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004j-9700000000-1a594131a196a341a603Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gc3-9000000000-b140041c258254e8e01dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-00b9029e73b2827d6504Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0900000000-f7c403f2cc4b4e2e755dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0gk9-9700000000-1fec867209a88b752906Spectrum
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 IDHMDB0041629
FooDB IDFDB021837
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID30777580
ChEBI ID59958
PubChem Compound ID131753171
Kegg Compound IDC09704
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9.
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.
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.
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.
5. The lipid handbook with CD-ROM