Phytoene (CHEM030528)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 01:57:35 UTC
Update Date2016-11-09 01:19:05 UTC
Accession NumberCHEM030528
Identification
Common NamePhytoene
ClassSmall Molecule
DescriptionThe all-trans-isomer of phytoene.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(6E,10E,14E,16E,18E,22E,26E)-2,6,10,14,19,23,27,31-Octamethyldotriaconta-2,6,10,14,16,18,22,26,30-nonaeneChEBI
7,7',8,8',11,11',12,12'-Octahydro-psi,psi-caroteneChEBI
(all-e)-PhytoeneHMDB
all-trans-7,7',8,8',11,11',12,12'-Octahydro-lycopeneHMDB
all-trans-PhytoeneHMDB
trans-PhytoeneHMDB
(all-e) PhytoeneHMDB
7,7',8,8',11,11',12,12'-Octahydro-ψ,ψ-caroteneHMDB
7,7’,8,8’,11,11’,12,12’-octahydro-ψ,ψ-caroteneHMDB
Chemical FormulaC40H64
Average Molecular Mass544.936 g/mol
Monoisotopic Mass544.501 g/mol
CAS Registry Number540-04-5
IUPAC Name(6E,10E,14E,16E,18E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,14,16,18,22,26,30-nonaene
Traditional Namephytoene
SMILESCC(C)=CCC\C(C)=C/CC\C(C)=C/CC\C(C)=C\C=C\C=C(/C)CC\C=C(/C)CC\C=C(\C)CCC=C(C)C
InChI IdentifierInChI=1S/C40H64/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/h11-12,19-22,27-30H,13-18,23-26,31-32H2,1-10H3/b12-11+,35-21+,36-22+,37-27-,38-28-,39-29-,40-30+
InChI KeyYVLPJIGOMTXXLP-COJWMZADSA-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
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 Solubility0.00032 g/LALOGPS
logP9.6ALOGPS
logP13.38ChemAxon
logS-6.2ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count20ChemAxon
Refractivity193.34 m³·mol⁻¹ChemAxon
Polarizability74.95 ųChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0570-6737950000-7711f2e47eaad6db7decSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0221190000-3244d5283223f5646deaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a73-2984620000-0979dace9bacc0f9a33cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4r-3777900000-f7a566e5a1a7d0e85965Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0000090000-5470ec221f6475188119Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0000090000-0fab68faee101ed9388bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-1964680000-912b2d47f235939dc5c7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0000090000-a09e228124f7e70550ecSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0130190000-51d2c39c749d50842ec5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a6r-1301910000-b874116ff6c9bd752bf0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-2450690000-e405778b880bd192827dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fsr-2100920000-e081fc96fa43a10f0504Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01zi-1423910000-2025343822b18280fa44Spectrum
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 IDHMDB0002181
FooDB IDFDB030667
Phenol Explorer IDNot Available
KNApSAcK IDC00000905
BiGG IDNot Available
BioCyc IDPHYTOENE
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkPhytoene
Chemspider ID4444344
ChEBI ID8191
PubChem Compound ID5280784
Kegg Compound IDC05413
YMDB IDNot Available
ECMDB IDM2MDB004271
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=15705230
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=23144136
3. Khachik F, Beecher GR, Goli MB, Lusby WR, Smith JC Jr: Separation and identification of carotenoids and their oxidation products in the extracts of human plasma. Anal Chem. 1992 Sep 15;64(18):2111-22.
4. Fraser PD, Bramley PM: The biosynthesis and nutritional uses of carotenoids. Prog Lipid Res. 2004 May;43(3):228-65.