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Showing Compound Methyl (9Z)-6'-oxo-6,5'-diapo-6-carotenoate (FDB008670)

Record Information
Version1.0
Creation date2010-04-08 22:08:11 UTC
Update date2018-05-28 22:21:52 UTC
Primary IDFDB008670
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameMethyl (9Z)-6'-oxo-6,5'-diapo-6-carotenoate
DescriptionMethyl (9Z)-6'-oxo-6,5'-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)-6'-oxo-6,5'-diapo-6-carotenoate.
CAS Number201996-49-8
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.0012 g/LALOGPS
logP6.29ALOGPS
logP5.86ChemAxon
logS-5.5ALOGPS
pKa (Strongest Acidic)19.71ChemAxon
pKa (Strongest Basic)-4.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area43.37 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity132.6 m³·mol⁻¹ChemAxon
Polarizability49.01 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC26H32O3
IUPAC namemethyl (2E,4Z,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethyl-20-oxohenicosa-2,4,6,8,10,12,14,16,18-nonaenoate
InChI IdentifierInChI=1S/C26H32O3/c1-21(13-9-15-23(3)17-19-25(5)27)11-7-8-12-22(2)14-10-16-24(4)18-20-26(28)29-6/h7-20H,1-6H3/b8-7+,13-9+,14-10+,19-17+,20-18+,21-11+,22-12+,23-15+,24-16-
InChI KeyQJUIMMSGBIDDCA-XXTRIWPXSA-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=C/C(C)=O
Average Molecular Weight392.5305
Monoisotopic Molecular Weight392.23514489
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
  • Fatty acid ester
  • Fatty acyl
  • Acryloyl-group
  • Alpha,beta-unsaturated ketone
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Methyl ester
  • Enone
  • Carboxylic acid ester
  • Ketone
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Carbonyl group
  • Organooxygen compound
  • Organic oxide
  • 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)-6'-oxo-6,5'-diapo-6-carotenoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-004i-1119000000-97bfd940ffaf6644834fSpectrum
Predicted GC-MSMethyl (9Z)-6'-oxo-6,5'-diapo-6-carotenoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01r6-0009000000-fdef17ff1916b07920252016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fwi-1659000000-366031680052666f51022016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0k92-6963000000-0490c634da15d45bd7df2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0009000000-7730be0504de51faf9c72016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052f-1009000000-567f3e91175adc728d202016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052g-6119000000-6169cdbc1590f3651da62016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0296-0069000000-f7cd59ccc0b8422ad3b42021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-06si-2298000000-25a4530b22fefa2406ff2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-053r-3691000000-3bc09497ba8326a6f8272021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0039000000-86d467de63e67c758d652021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-4069000000-6f4c852af06fc36d05982021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000l-1094000000-48162f880b7c6f24f1602021-09-22View Spectrum
NMRNot Available
ChemSpider ID30776929
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 IDHMDB31977
CRC / DFC (Dictionary of Food Compounds) IDDOV50-O:DOW68-E
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00023147
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