Showing Compound Card for all-trans-Phytofluene (CDB004935)

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Record Information
Version1.0
Created at2020-04-17 18:52:11 UTC
Updated at2020-12-07 19:11:19 UTC
CannabisDB IDCDB004935
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Nameall-trans-Phytofluene
Descriptionall-trans-Phytofluene, also known as phytofluene, belongs to the class of organic compounds known as carotenes. These are a type of unsaturated hydrocarbons containing eight consecutive isoprene units. They are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Thus, all-trans-phytofluene is considered to be an isoprenoid lipid molecule. all-trans-Phytofluene is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. all-trans-Phytofluene is expected to be in Cannabis as all living plants are known to produce and metabolize it.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(12E,16E,18E,22E,26E)-2,6,10,14,19,23,27,31-Octamethyldotriaconta-2,6,10,12,14,16,18,22,26,30-decaeneChEBI
7,7',8,8',11,12-Hexahydro-psi,psi-caroteneChEBI
PhytoflueneChEBI
7,8,11,12,7',8'-hexahydro-Psi,psi-caroteneHMDB
all-trans-PhytoflueneHMDB
Phytofluene, (cis)-isomerMeSH, HMDB
7,7',8,8',11,12-Hexahydro-ψ,ψ-caroteneHMDB
7,7',8,8',11,12-HexahydrolycopeneHMDB
7,7’,8,8’,11,12-Hexahydro-ψ,ψ-caroteneHMDB
7,7’,8,8’,11,12-HexahydrolycopeneHMDB
all-(E)-PhytoflueneHMDB
Chemical FormulaC40H62
Average Molecular Weight542.92
Monoisotopic Molecular Weight542.4852
IUPAC Name(6E,10E,12E,14E,16E,18E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,14,16,18,22,26,30-decaene
Traditional Name(cis)-phytofluene
CAS Registry Number540-05-6
SMILES
CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\C=C\C=C(/C)\C=C\C=C(/C)CC\C=C(/C)CCC=C(C)C
InChI Identifier
InChI=1S/C40H62/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15,19-22,25,27-30H,13-14,16-18,23-24,26,31-32H2,1-10H3/b12-11+,25-15+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+
InChI KeyOVSVTCFNLSGAMM-OUOOUFEBSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as carotenes. These are a type of unsaturated hydrocarbons containing eight consecutive isoprene units. They are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTetraterpenoids
Direct ParentCarotenes
Alternative Parents
Substituents
  • Carotene
  • Branched unsaturated hydrocarbon
  • Unsaturated aliphatic hydrocarbon
  • Unsaturated hydrocarbon
  • Olefin
  • Acyclic olefin
  • Hydrocarbon
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Industrial application:

Biological role:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point162.5 °CNot Available
Water SolubilityNot AvailableNot Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP9.56ALOGPS
logP13.02ChemAxon
logS-6.2ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count19ChemAxon
Refractivity194.46 m³·mol⁻¹ChemAxon
Polarizability74.89 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSall-trans-Phytofluene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0adr-6737950000-5bc097f55616a51c69f9Spectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0000090000-df37ad38dbbff70a66212016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0000090000-2dfd6018e8fd64f574602016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-056r-1696680000-8973766effda26e10e0f2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0000090000-3f653aa7784c4801973f2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0140190000-50e2dd4ff360e6de7fc72021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0adi-1502910000-2740ef4a93a3f6efd3a82021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0232290000-40fbdad25d3a9f72f7c62016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0k9f-1795610000-ee6f8f065adbed64eaf12016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00ku-3598700000-4dc8949deb3be611e25b2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-2440790000-9fe59830abb813a3451f2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f89-2111920000-97631f9f62b37a12abf52021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-069a-1342900000-09728872dac5a380e48a2021-09-22View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0002272
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB022937
KNApSAcK IDC00000913
Chemspider ID4941340
KEGG Compound IDC05414
BioCyc IDCPD-7408
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6436722
PDB IDNot Available
ChEBI ID28129
References
General ReferencesNot Available