Record Information
Version1.0
Creation date2010-04-08 22:13:45 UTC
Update date2019-11-26 03:16:15 UTC
Primary IDFDB018512
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameSemi-beta-carotenone
DescriptionSemi-beta-carotenone belongs to the class of organic compounds known as sesquaterpenoids. These are terpenoids with at least 7 consecutive isoprene units. Based on a literature review a small amount of articles have been published on Semi-beta-carotenone.
CAS Number20126-73-2
Structure
Thumb
Synonyms
SynonymSource
Semi-b-carotenoneGenerator
Semi-β-carotenoneGenerator
Semi-beta-carotenonebiospider
Predicted Properties
PropertyValueSource
Water Solubility0.00041 g/LALOGPS
logP9.14ALOGPS
logP10.61ChemAxon
logS-6.1ALOGPS
pKa (Strongest Acidic)19.64ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area34.14 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity194.22 m³·mol⁻¹ChemAxon
Polarizability73.7 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC40H56O2
IUPAC name(8E,10E,12E,14E,16E,18E,20Z,22Z,24E)-6,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohex-1-en-1-yl)pentacosa-8,10,12,14,16,18,20,22,24-nonaene-2,7-dione
InChI IdentifierInChI=1S/C40H56O2/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38(42)40(9,10)30-16-24-36(6)41/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13-,20-14+,27-25+,28-26+,31-17+,32-18+,33-21-,34-22+
InChI KeyPDBIWYOLPQXSTF-LXAKRSFRSA-N
Isomeric SMILESCC(=O)CCCC(C)(C)C(=O)\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C/C=C(/C)\C=C\C1=C(C)CCCC1(C)C
Average Molecular Weight568.8714
Monoisotopic Molecular Weight568.428031036
Classification
Description Belongs to the class of organic compounds known as sesquaterpenoids. These are terpenoids with at least 7 consecutive isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassSesquaterpenoids
Direct ParentSesquaterpenoids
Alternative Parents
Substituents
  • Sesquaterpenoid
  • Alpha,beta-unsaturated ketone
  • Enone
  • Acryloyl-group
  • Ketone
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 84.45%; H 9.92%; O 5.62%DFC
Melting PointMp 118-119°DFC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV Data495 () (hexane)DFC
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSSemi-beta-carotenone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0udl-6100490000-c7c72f4bbdcfc19ed8a5Spectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0uxr-0212290000-617ea944194c145b6eaeSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03ds-1749730000-cb6a0de7c896dba59869Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0hkj-5937610000-95d00a2f54607f98efbfSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0100090000-5dd1fc290746b9df1c5dSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-2300490000-961b8a11fd02d9983c3cSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0pvr-9302740000-af77bf23070ab27355a8Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0000190000-ac6ad7a8dd6003b266fcSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-066r-3512290000-0e3215a79293b4d3f29aSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0bt9-8405930000-5ed0b7d07e91cf082f35Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0frt-0105290000-1a89d36ca594d5fc7209Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0il9-3305910000-bc048fa85c5e60798dd7Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-02ai-6626900000-c1798de43389fa3a9af5Spectrum
NMRNot Available
ChemSpider ID30777313
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB39017
CRC / DFC (Dictionary of Food Compounds) IDLLH46-O:LLH46-O
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00023168
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference