Record Information
Version1.0
Creation date2010-04-08 22:08:11 UTC
Update date2018-05-28 22:21:54 UTC
Primary IDFDB008672
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameMethyl (9Z)-8'-oxo-6,8'-diapo-6-carotenoate
DescriptionMethyl (9Z)-8'-oxo-6,8'-diapo-6-carotenoate belongs to the class of organic compounds known as acyclic diterpenoids. These are diterpenoids (compounds made of four consecutive isoprene units) that do not contain a cycle. Based on a literature review a small amount of articles have been published on Methyl (9Z)-8'-oxo-6,8'-diapo-6-carotenoate.
CAS Number101034-51-9
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.0024 g/LALOGPS
logP5.8ALOGPS
logP5ChemAxon
logS-5.2ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area43.37 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity117.88 m³·mol⁻¹ChemAxon
Polarizability43.15 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC23H28O3
IUPAC namemethyl (2E,4Z,6E,8E,10E,12E,14E,16E)-4,8,13,17-tetramethyl-18-oxooctadeca-2,4,6,8,10,12,14,16-octaenoate
InChI IdentifierInChI=1S/C23H28O3/c1-19(12-8-14-21(3)16-17-23(25)26-5)10-6-7-11-20(2)13-9-15-22(4)18-24/h6-18H,1-5H3/b7-6+,12-8+,13-9+,17-16+,19-10+,20-11+,21-14-,22-15+
InChI KeyJMFNGSBVJBPGQR-IWRWKHRWSA-N
Isomeric SMILESCOC(=O)\C=C\C(\C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)C=O
Average Molecular Weight352.4666
Monoisotopic Molecular Weight352.203844762
Classification
Description Belongs to the class of organic compounds known as acyclic diterpenoids. These are diterpenoids (compounds made of four consecutive isoprene units) that do not contain a cycle.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassDiterpenoids
Direct ParentAcyclic diterpenoids
Alternative Parents
Substituents
  • Acyclic diterpenoid
  • Octadecanoid
  • Fatty aldehyde
  • Fatty acid ester
  • Fatty acyl
  • Alpha,beta-unsaturated aldehyde
  • Enal
  • Alpha,beta-unsaturated carboxylic ester
  • Methyl ester
  • Enoate ester
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Hydrocarbon derivative
  • Organic oxide
  • Aldehyde
  • Organooxygen compound
  • Organic oxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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-MSMethyl (9Z)-8'-oxo-6,8'-diapo-6-carotenoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0079-0359000000-17b8b9040bba342d007eSpectrum
Predicted GC-MSMethyl (9Z)-8'-oxo-6,8'-diapo-6-carotenoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSMethyl (9Z)-8'-oxo-6,8'-diapo-6-carotenoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0fk9-1139000000-d92b0515cfa644005f5e2016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-06gu-1691000000-aa7da177bcb203ca97942016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05nb-5950000000-913a9a523da4d469b7292016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0009000000-c1117c17716f0c5458bf2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0uxr-1019000000-de53a03d209a45bcd5b22016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9145000000-2e6da48c8da6852fb7982016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0059000000-776aeb67ea085156c3ed2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0lk9-4098000000-e37bc2636a45d41b51b92021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-0290000000-a0d48b745e82375a01ed2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01c3-0092000000-3e4fbfcddc71c21986ea2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014u-2291000000-4b93860da2dfd9065c8f2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-3960000000-c84aeb1f836de338287c2021-09-24View Spectrum
NMRNot Available
ChemSpider ID9221571
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID11046403
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31979
CRC / DFC (Dictionary of Food Compounds) IDDOV56-U:DOW81-D
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00023149
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