Record Information
Version1.0
Creation date2010-04-08 22:12:05 UTC
Update date2019-11-26 03:12:19 UTC
Primary IDFDB015845
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name10'-Apo-beta-caroten-10'-al
Description10'-Apo-beta-caroten-10'-al, also known as b-apo-3-carotenal or reseptyl, belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units. 10'-Apo-beta-caroten-10'-al is an extremely weak basic (essentially neutral) compound (based on its pKa).
CAS Number640-49-3
Structure
Thumb
Synonyms
SynonymSource
10'-Apo-b-caroten-10'-alGenerator
10'-Apo-β-caroten-10'-alGenerator
10'-Apo-beta,psi-carotenalHMDB
b-Apo-3-carotenalHMDB
ReseptylHMDB
Predicted Properties
PropertyValueSource
Water Solubility0.0011 g/LALOGPS
logP7.57ALOGPS
logP6.68ChemAxon
logS-5.5ALOGPS
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity132.1 m³·mol⁻¹ChemAxon
Polarizability47.93 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC27H36O
IUPAC name(2E,4E,6Z,8E,10E,12Z,14E)-4,9,13-trimethyl-15-(2,6,6-trimethylcyclohex-1-en-1-yl)pentadeca-2,4,6,8,10,12,14-heptaenal
InChI IdentifierInChI=1S/C27H36O/c1-22(12-7-8-13-23(2)16-11-21-28)14-9-15-24(3)18-19-26-25(4)17-10-20-27(26,5)6/h7-9,11-16,18-19,21H,10,17,20H2,1-6H3/b8-7-,14-9+,16-11+,19-18+,22-12+,23-13+,24-15-
InChI KeyPJEHRCCPERVGEC-AMANCMKTSA-N
Isomeric SMILESC\C(\C=C\C=O)=C/C=C\C=C(/C)\C=C\C=C(\C)/C=C/C1=C(C)CCCC1(C)C
Average Molecular Weight376.5741
Monoisotopic Molecular Weight376.276615774
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
  • Enal
  • Alpha,beta-unsaturated aldehyde
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aldehyde
  • 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
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 86.12%; H 9.64%; O 4.25%DFC
Melting PointMp 97-98°DFC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS10'-Apo-beta-caroten-10'-al, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-03di-3219000000-6c828afb49180aa5dd1eSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-1339000000-4fed757790f77fa1be822016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-3972000000-e84a780fb1f94d25b0c22016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00nr-9845000000-7e570de7d2fe20067fa32016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0009000000-239c297a84ac4a9feffe2016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0009000000-66baf4d54ffc6f5fb6312016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-4539000000-8306e3210796ef95a6352016-08-04View Spectrum
NMRNot Available
ChemSpider ID30777174
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID6450190
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB36887
CRC / DFC (Dictionary of Food Compounds) IDKJX52-Q:KJX53-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
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