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Showing Compound Apo-10'-violaxanthal (FDB018513)

Record Information
Version1.0
Creation date2010-04-08 22:13:45 UTC
Update date2019-11-26 03:16:15 UTC
Primary IDFDB018513
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameApo-10'-violaxanthal
DescriptionApo-10'-violaxanthal 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 Apo-10'-violaxanthal.
CAS Number17237-68-2
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.0022 g/LALOGPS
logP6.28ALOGPS
logP4.75ChemAxon
logS-5.3ALOGPS
pKa (Strongest Acidic)15.14ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area49.83 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity132.46 m³·mol⁻¹ChemAxon
Polarizability48.63 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC27H36O3
IUPAC name(2Z,4Z,6E,8E,10E,12Z,14E)-15-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}-4,9,13-trimethylpentadeca-2,4,6,8,10,12,14-heptaenal
InChI IdentifierInChI=1S/C27H36O3/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/h7-18,24,29H,19-20H2,1-6H3/b8-7+,13-9+,15-10-,17-16+,21-11+,22-12-,23-14-
InChI KeyQZOYIQGWDBXSHB-AFMCRXATSA-N
Isomeric SMILESC\C(\C=C/C=O)=C\C=C\C=C(/C)\C=C\C=C(\C)/C=C/C12OC1(C)CC(O)CC2(C)C
Average Molecular Weight408.5729
Monoisotopic Molecular Weight408.266445018
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
  • Oxepane
  • Alpha,beta-unsaturated aldehyde
  • Cyclic alcohol
  • Enal
  • Secondary alcohol
  • Dialkyl ether
  • Oxirane
  • Ether
  • Oxacycle
  • Organoheterocyclic compound
  • Hydrocarbon derivative
  • Alcohol
  • Organic oxide
  • Aldehyde
  • Organooxygen compound
  • Organic oxygen compound
  • Carbonyl group
  • 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-MSApo-10'-violaxanthal, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-4009000000-788de8b2947c429a25f6Spectrum
Predicted GC-MSApo-10'-violaxanthal, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-014i-8623900000-b01066478e54c9126b6fSpectrum
Predicted GC-MSApo-10'-violaxanthal, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-052f-1249300000-1a3b988a510e2aef6d112016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-007c-3963000000-b09f075dbaafcae0d3f52016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a5j-9720000000-2e0cba0e08b61a17690e2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0003900000-2c843a27ed5e156b5dc22016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4r-1109700000-5acba32f13abcb4cf0052016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-7709000000-0dca8c35aa37d1a9f0fc2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0209100000-ec8e90b551dc114ebc562021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05tf-2449200000-083d698dd4879847f5262021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014l-3910000000-a2d8f58a39d43d19c9542021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0109200000-fe4f3635ae2bf125e3852021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-1309500000-d3aa2bbc8a68cebded1a2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-0219000000-80410fe67edae88c6cbf2021-09-22View 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 IDHMDB39018
CRC / DFC (Dictionary of Food Compounds) IDLLH60-O:LLH60-O
EAFUS IDNot Available
Dr. Duke IDAPOVIOLAXANTH-10'-AL
BIGG IDNot Available
KNApSAcK IDC00023126
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
Processing...
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— Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.