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Showing Compound Methyl (9Z)-6'-oxo-6,6'-diapo-6-carotenoate (FDB008671)

Record Information
Version1.0
Creation date2010-04-08 22:08:11 UTC
Update date2018-05-28 22:21:53 UTC
Primary IDFDB008671
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameMethyl (9Z)-6'-oxo-6,6'-diapo-6-carotenoate
DescriptionMethyl (9Z)-6'-oxo-6,6'-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-6,6'-diapo-6-carotenoate.
CAS Number201996-46-5
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.0014 g/LALOGPS
logP6.22ALOGPS
logP5.37ChemAxon
logS-5.4ALOGPS
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area43.37 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity128.13 m³·mol⁻¹ChemAxon
Polarizability46.72 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC25H30O3
IUPAC namemethyl (2E,4Z,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethyl-20-oxoicosa-2,4,6,8,10,12,14,16,18-nonaenoate
InChI IdentifierInChI=1S/C25H30O3/c1-21(13-8-15-23(3)17-10-20-26)11-6-7-12-22(2)14-9-16-24(4)18-19-25(27)28-5/h6-20H,1-5H3/b7-6+,13-8+,14-9+,17-10+,19-18+,21-11+,22-12+,23-15+,24-16-
InChI KeyAXJDLEYLECTZDP-PASTWLGUSA-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=O
Average Molecular Weight378.5039
Monoisotopic Molecular Weight378.219494826
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 aldehyde
  • Fatty acid ester
  • Fatty acyl
  • Alpha,beta-unsaturated aldehyde
  • Enal
  • Methyl ester
  • Enoate ester
  • Alpha,beta-unsaturated carboxylic 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)-6'-oxo-6,6'-diapo-6-carotenoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-03dj-0229000000-c1b1c74ea1c21c20ad33Spectrum
Predicted GC-MSMethyl (9Z)-6'-oxo-6,6'-diapo-6-carotenoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSMethyl (9Z)-6'-oxo-6,6'-diapo-6-carotenoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-002b-0119000000-9d19ac1570b00af528c92016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4s-3965000000-f11f703c7804bd4c9f492016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pea-9742000000-4616c1be55143118a90e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0009000000-23bf96d5b1e6531e09e12016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-002b-1009000000-577cb16b67bedbd1bbb12016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05mp-8129000000-d3464153f06fcdfd71172016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0039000000-7344089c3ec48f142f052021-09-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0597-5049000000-442c3510efc7457ea9962021-09-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-02ti-1191000000-d2869316fd572e50e77b2021-09-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-05ot-0089000000-6117d98088f2c58d2e172021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014l-0094000000-e4a400e0d7714394d48a2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a59-3891000000-ccc0fade215f015c845e2021-09-25View Spectrum
NMRNot Available
ChemSpider ID30776930
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 IDHMDB31978
CRC / DFC (Dictionary of Food Compounds) IDDOV51-P:DOW70-Z
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
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