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1,2-Epoxy-1,2,7,7',8,8',11',12'-octahydro-psi,psi-carotene (FDB001075)

Record Information
Version1.0
Creation date2010-04-08 22:04:49 UTC
Update date2019-11-26 02:55:53 UTC
Primary IDFDB001075
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name1,2-Epoxy-1,2,7,7',8,8',11',12'-octahydro-psi,psi-carotene
Description1,2-Epoxy-1,2,7,7',8,8',11',12'-octahydro-psi,psi-carotene 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 1,2-Epoxy-1,2,7,7',8,8',11',12'-octahydro-psi,psi-carotene.
CAS Number51599-11-2
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Not AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.00015 g/LALOGPS
logP10.28ALOGPS
logP12.44ChemAxon
logS-6.6ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.53 ŲChemAxon
Rotatable Bond Count20ChemAxon
Refractivity192.44 m³·mol⁻¹ChemAxon
Polarizability74.71 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC40H64O
IUPAC name3-[(3E,7E,11Z,13E,15Z,17Z,19E,23E)-3,7,11,16,20,24,28-heptamethylnonacosa-3,7,11,13,15,17,19,23-octaen-1-yl]-2,2-dimethyloxirane
InChI IdentifierInChI=1S/C40H64O/c1-32(2)18-13-21-35(5)24-16-27-36(6)25-14-22-33(3)19-11-12-20-34(4)23-15-26-37(7)28-17-29-38(8)30-31-39-40(9,10)41-39/h11-12,14,19-20,22,24-26,29,32,39H,13,15-18,21,23,27-28,30-31H2,1-10H3/b12-11+,22-14-,33-19-,34-20-,35-24+,36-25+,37-26+,38-29+
InChI KeyDAYCXLCMSBTHAA-RVWKVOMOSA-N
Isomeric SMILESCC(C)CCC\C(C)=C\CC\C(C)=C\C=C/C(/C)=C\C=C\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC1OC1(C)C
Average Molecular Weight560.9356
Monoisotopic Molecular Weight560.49571667
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
  • Oxacycle
  • Organoheterocyclic compound
  • Ether
  • Oxirane
  • Dialkyl ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic 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 85.96%; H 11.18%; O 2.86%DFC
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV Data367 () (petrol)DFC
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS1,2-Epoxy-1,2,7,7',8,8',11',12'-octahydro-psi,psi-carotene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-002n-4523970000-d276699b8dd9ffe2ee97Spectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0321190000-53f85ac964d9ce4cba502016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-3355690000-9a2ca001b0848022c04e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0py1-7554920000-6133668c7c7025b92f152016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-1000090000-4dd81d47ed756b91d5d62016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-2000090000-3794d6377d4a928868022016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9100270000-fd0d3c858066561625fb2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03xu-0042290000-c6e802a83c74d60f12572021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udl-4100690000-5423dd6825ea017850f02021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f6t-4707950000-3e2ce9d562f04f1200cd2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0010090000-13f31639331a63f31c932021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-1033190000-749b3fa2379f034d76132021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00fr-1102910000-6f308368fe1089d82a5b2021-09-24View Spectrum
NMRNot Available
ChemSpider IDNot Available
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 IDHMDB29854
CRC / DFC (Dictionary of Food Compounds) IDKJR91-X:BRT69-P
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
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