Showing metabocard for all-trans-Phytofluene (BMDB0002272)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 22:53:25 UTC
Update Date2020-04-22 15:10:27 UTC
BMDB IDBMDB0002272
Secondary Accession Numbers
  • BMDB02272
Metabolite 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. Based on a literature review a small amount of articles have been published on all-trans-Phytofluene.
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 Weight542.9203
Monoisotopic Molecular Weight542.485151984
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
StatusExpected but not Quantified
Origin
  • Endogenous
  • Exogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cell membrane
  • Cytoplasm
  • Membrane
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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0adr-6737950000-5bc097f55616a51c69f9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0000090000-df37ad38dbbff70a6621View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0000090000-2dfd6018e8fd64f57460View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-056r-1696680000-8973766effda26e10e0fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0000090000-3f653aa7784c4801973fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0140190000-50e2dd4ff360e6de7fc7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0adi-1502910000-2740ef4a93a3f6efd3a8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0232290000-40fbdad25d3a9f72f7c6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0k9f-1795610000-ee6f8f065adbed64eaf1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00ku-3598700000-4dc8949deb3be611e25bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-2440790000-9fe59830abb813a3451fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f89-2111920000-97631f9f62b37a12abf5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-069a-1342900000-09728872dac5a380e48aView in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Cytoplasm
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0002272
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB 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
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available