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Showing Compound Methyl (9Z)-10'-oxo-6,10'-diapo-6-carotenoate (FDB008669)

Record Information
Version1.0
Creation date2010-04-08 22:08:11 UTC
Update date2018-05-28 22:21:52 UTC
Primary IDFDB008669
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameMethyl (9Z)-10'-oxo-6,10'-diapo-6-carotenoate
DescriptionMethyl (9Z)-10'-oxo-6,10'-diapo-6-carotenoate belongs to the class of organic compounds known as fatty aldehydes. These are long chain aldehydes with a chain of at least 12 carbon atoms. Based on a literature review a significant number of articles have been published on Methyl (9Z)-10'-oxo-6,10'-diapo-6-carotenoate.
CAS Number201996-43-2
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.0052 g/LALOGPS
logP5.09ALOGPS
logP4.07ChemAxon
logS-4.8ALOGPS
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area43.37 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity103.21 m³·mol⁻¹ChemAxon
Polarizability37.49 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC20H24O3
IUPAC namemethyl (2E,4Z,6E,8E,10E,12E,14E)-4,8,13-trimethyl-16-oxohexadeca-2,4,6,8,10,12,14-heptaenoate
InChI IdentifierInChI=1S/C20H24O3/c1-17(9-5-6-10-18(2)13-8-16-21)11-7-12-19(3)14-15-20(22)23-4/h5-16H,1-4H3/b6-5+,11-7+,13-8+,15-14+,17-9+,18-10+,19-12-
InChI KeyNXZZZYUALZNGOO-OKMAZBOSSA-N
Isomeric SMILESCOC(=O)\C=C\C(\C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=O
Average Molecular Weight312.4028
Monoisotopic Molecular Weight312.172544634
Classification
Description Belongs to the class of organic compounds known as fatty aldehydes. These are long chain aldehydes with a chain of at least 12 carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty aldehydes
Direct ParentFatty aldehydes
Alternative Parents
Substituents
  • Fatty aldehyde
  • Acyclic monoterpenoid
  • Monoterpenoid
  • Fatty acid ester
  • 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:

Source:

Biological location:

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)-10'-oxo-6,10'-diapo-6-carotenoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0f7k-0290000000-5a2d56d89d239178d17dSpectrum
Predicted GC-MSMethyl (9Z)-10'-oxo-6,10'-diapo-6-carotenoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01q9-1292000000-87980c08c19841549c7b2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-003i-3950000000-ec6768b5a7ae9c0c28812016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0560-7940000000-2a18b3513ba1768956c72016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0059000000-dfbd27540ad6d21bdb3f2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03fr-2094000000-17b3f38d0d978f405f1a2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01ox-8390000000-f76b977927b45da77f2a2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0192000000-1bb0ed2f05b26fbc20212021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-076r-5393000000-a62e5eea7e76a2828fe12021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00fs-1950000000-f11ef8d4400631f1ad182021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01q9-0190000000-1e84a115991596568a4c2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f6y-3790000000-67d658f2338a8b49c5602021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-4920000000-88192307fe5e2d814bf12021-09-25View Spectrum
NMRNot Available
ChemSpider ID30776928
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 IDHMDB31976
CRC / DFC (Dictionary of Food Compounds) IDDOV49-U:DOW66-C
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00023151
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