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Showing Compound Cystophorene (FDB002920)

Record Information
Version1.0
Creation date2010-04-08 22:05:35 UTC
Update date2020-02-24 19:10:40 UTC
Primary IDFDB002920
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameCystophorene
DescriptionCystophorene belongs to the class of organic compounds known as alkatrienes. These are acyclic hydrocarbons that contain exactly three carbon-to-carbon double bonds. Cystophorene is a fresh, galbanum, and greasy tasting compound. Cystophorene has been detected, but not quantified in, celery stalks (Apium graveolens var. dulce) and herbs and spices. This could make cystophorene a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Cystophorene.
CAS Number16356-11-9
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
(e,e)-1,3,5-UndecatrieneHMDB
(e,e)-Undeca-1,3,5-trieneHMDB
Undeca-1,3,5-trieneHMDB
(E,E)-1,3,5-Undecatrienebiospider
(E,E)-Undeca-1,3,5-trienebiospider
1,3,5-Undecatriene, (E,E)-biospider
Cystophorenedb_source
Undeca-1,3,5-triene (Isomer 1)biospider
Predicted Properties
PropertyValueSource
Water Solubility0.0033 g/LALOGPS
logP5.22ALOGPS
logP4.33ChemAxon
logS-4.6ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity54.69 m³·mol⁻¹ChemAxon
Polarizability19.99 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC11H18
IUPAC name(3E,5Z)-undeca-1,3,5-triene
InChI IdentifierInChI=1S/C11H18/c1-3-5-7-9-11-10-8-6-4-2/h3,5,7,9,11H,1,4,6,8,10H2,2H3/b7-5+,11-9-
InChI KeyJQQDKNVOSLONRS-STRRHFTISA-N
Isomeric SMILESCCCCC\C=C/C=C/C=C
Average Molecular Weight150.2606
Monoisotopic Molecular Weight150.140850576
Classification
Description Belongs to the class of organic compounds known as alkatrienes. These are acyclic hydrocarbons that contain exactly three carbon-to-carbon double bonds.
KingdomOrganic compounds
Super ClassHydrocarbons
ClassUnsaturated hydrocarbons
Sub ClassOlefins
Direct ParentAlkatrienes
Alternative Parents
Substituents
  • Alkatriene
  • Unsaturated aliphatic hydrocarbon
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 87.93%; H 12.07%DFC
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSCystophorene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-054o-9200000000-8fc517877865c997a575Spectrum
Predicted GC-MSCystophorene, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0900000000-dfd91d5b3ef85eccc41e2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-6900000000-dcaa6fe9ce752f1ede612017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0k96-9000000000-05f75ced9772140176502017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-fbbd06f807bc99ddfd7d2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0900000000-ff876a218fea6355c1262017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052e-9800000000-6300e4a34bcf51911c022017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-083eb4165b57c4c11d182021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0900000000-23f8cdd97e5e3b867fbb2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-9200000000-f26cfca360bad41400082021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00pl-9000000000-d705f8d143e37ea23f1c2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-9000000000-0100d16bf1a13e1ae0692021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00ou-9000000000-e12b27d9af159c5faecd2021-09-22View Spectrum
NMRNot Available
ChemSpider ID4509286
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID5352367
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB30944
CRC / DFC (Dictionary of Food Compounds) IDCPF64-P:CPF64-P
EAFUS ID3802
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1005481
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
fresh
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
green
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
greasy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
resin
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
galbanum
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
pepper
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference