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Showing Compound 5,6-Epoxy-5,6-dihydro-10'-apo-b,y-carotene-3,10'-diol (FDB018516)

Record Information
Version1.0
Creation date2010-04-08 22:13:45 UTC
Update date2019-11-26 03:16:15 UTC
Primary IDFDB018516
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name5,6-Epoxy-5,6-dihydro-10'-apo-b,y-carotene-3,10'-diol
Description5,6-Epoxy-5,6-dihydro-10'-apo-b,y-carotene-3,10'-diol belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units. Based on a literature review a small amount of articles have been published on 5,6-Epoxy-5,6-dihydro-10'-apo-b,y-carotene-3,10'-diol.
CAS Number68378-37-0
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.0039 g/LALOGPS
logP6.29ALOGPS
logP4.59ChemAxon
logS-5ALOGPS
pKa (Strongest Acidic)15.1ChemAxon
pKa (Strongest Basic)-2.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area52.99 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity133.52 m³·mol⁻¹ChemAxon
Polarizability49.63 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC27H38O3
IUPAC name6-[(1E,3Z,5E,7E,9E,11Z,13Z)-15-hydroxy-3,7,12-trimethylpentadeca-1,3,5,7,9,11,13-heptaen-1-yl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol
InChI IdentifierInChI=1S/C27H38O3/c1-21(11-7-8-12-22(2)15-10-18-28)13-9-14-23(3)16-17-27-25(4,5)19-24(29)20-26(27,6)30-27/h7-17,24,28-29H,18-20H2,1-6H3/b8-7+,13-9+,15-10-,17-16+,21-11+,22-12-,23-14-
InChI KeyGMQZSQMIENYQEB-AFMCRXATSA-N
Isomeric SMILESC\C(\C=C/CO)=C\C=C\C=C(/C)\C=C\C=C(\C)/C=C/C12OC1(C)CC(O)CC2(C)C
Average Molecular Weight410.5888
Monoisotopic Molecular Weight410.282095082
Classification
Description Belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassSesterterpenoids
Direct ParentSesterterpenoids
Alternative Parents
Substituents
  • Sesterterpenoid
  • Long chain fatty alcohol
  • Fatty alcohol
  • Oxepane
  • Fatty acyl
  • Cyclic alcohol
  • Secondary alcohol
  • Dialkyl ether
  • Oxirane
  • Ether
  • Oxacycle
  • Organoheterocyclic compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Alcohol
  • Organooxygen compound
  • Primary alcohol
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS5,6-Epoxy-5,6-dihydro-10'-apo-b,y-carotene-3,10'-diol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0007-3009000000-a84f4168fcbddd5ded54Spectrum
Predicted GC-MS5,6-Epoxy-5,6-dihydro-10'-apo-b,y-carotene-3,10'-diol, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0553-8913580000-ef43891cb223383e6630Spectrum
Predicted GC-MS5,6-Epoxy-5,6-dihydro-10'-apo-b,y-carotene-3,10'-diol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS5,6-Epoxy-5,6-dihydro-10'-apo-b,y-carotene-3,10'-diol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0149200000-7dbe88a945b7dea68b182016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-002f-2796000000-23600fc966d81e8b4c492016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ap1-9820000000-d6cf0cb6d8164a7314222016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0006900000-b81c82f56ae54619b45a2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4l-1109400000-61db2135a3bc246331f22016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4v-5709000000-edaf80ab5804e22f424d2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0009100000-eb85b3f384ec3dce4b472021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0aor-0209400000-11f097e9a459dbb35bfa2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0f92-0029000000-cf8e367ec1bfe1cb29572021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0109000000-0d00817cc4196a516b4f2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-07i6-1559200000-94325b509d95eefdfbfc2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0aor-3930000000-46df4d2bef241c5d44482021-09-24View 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 IDHMDB39021
CRC / DFC (Dictionary of Food Compounds) IDLLH63-R:LLH63-R
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
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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