Neophytadiene (CHEM025396)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 22:22:17 UTC
Update Date2016-11-09 01:18:04 UTC
Accession NumberCHEM025396
Identification
Common NameNeophytadiene
ClassSmall Molecule
DescriptionA diterpene that is 3-methylidenehexadec-1-ene substituted at positions 7, 11 and 15 by a methyl group.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-(4,8,12-Trimethyltridecyl)-1,3-butadieneChEBI
2-(4,8,12-Trimethyltridecyl)buta-1,3-dieneChEBI
3-Methylene-7,11,15-trimethyl-1-hexadeceneChEBI
3-Methylene-7,11,15-trimethylhexadec-1-eneChEBI
7,11,15-Trimethyl-3-methylene-1-hexadeceneChEBI
Chemical FormulaC20H38
Average Molecular Mass278.516 g/mol
Monoisotopic Mass278.297 g/mol
CAS Registry NumberNot Available
IUPAC Name7,11,15-trimethyl-3-methylidenehexadec-1-ene
Traditional Name7,11,15-trimethyl-3-methylidenehexadec-1-ene
SMILESCC(C)CCCC(C)CCCC(C)CCCC(=C)C=C
InChI IdentifierInChI=1S/C20H38/c1-7-18(4)12-9-14-20(6)16-10-15-19(5)13-8-11-17(2)3/h7,17,19-20H,1,4,8-16H2,2-3,5-6H3
InChI KeyNIDGCIPAMWNKOA-UHFFFAOYSA-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
  • Farsesane sesquiterpenoid
  • Sesquiterpenoid
  • Branched unsaturated hydrocarbon
  • Alkadiene
  • Unsaturated aliphatic hydrocarbon
  • Unsaturated hydrocarbon
  • Olefin
  • Acyclic olefin
  • Hydrocarbon
  • 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 Solubility3.1e-05 g/LALOGPS
logP8.12ALOGPS
logP8.07ChemAxon
logS-7ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity93.43 m³·mol⁻¹ChemAxon
Polarizability38.58 ųChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-1290000000-b60b68b6a74bcd991878Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00b9-7960000000-ac6342519d82051a8cbfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0aor-9310000000-4647ca0ef4bdff68fa3dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0090000000-4dae133571732b43fa6dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0090000000-1e829c1fed1cf96d7e77Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03di-3790000000-33aca52e40b5f50f184dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-4490000000-319c93d0db3dfaf2d600Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0c0s-9700000000-2f7821053cd927119bdfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-053r-9000000000-98c6a8c30304f358e7a7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0090000000-4111e6bd8bbc57d0b754Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0090000000-2d3a59cb2c6ae07e078fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01t9-1690000000-56424b6b820e2675316cSpectrum
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 IDHMDB0302243
FooDB IDFDB003861
Phenol Explorer IDNot Available
KNApSAcK IDC00022075
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID10014
ChEBI ID145817
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=22349896
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=29261270
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=29770713
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=29997607
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=30549905
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=31466554
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=31678034
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=31842757
9. https://www.ncbi.nlm.nih.gov/pubmed/?term=31981060
10.