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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:39:59 UTC
Update Date2021-10-13 06:12:21 UTC
HMDB IDHMDB0030944
Secondary Accession Numbers
  • HMDB30944
Metabolite Identification
Common 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.
Structure
Data?1563862061
Synonyms
ValueSource
(e,e)-1,3,5-UndecatrieneHMDB
(e,e)-Undeca-1,3,5-trieneHMDB
Undeca-1,3,5-trieneHMDB
Chemical FormulaC11H18
Average Molecular Weight150.2606
Monoisotopic Molecular Weight150.140850576
IUPAC Name(3E,5Z)-undeca-1,3,5-triene
Traditional Name(3E,5Z)-undeca-1,3,5-triene
CAS Registry Number16356-11-9
SMILES
CCCCC\C=C/C=C/C=C
InChI Identifier
InChI=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
Chemical Taxonomy
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

Source

Route of exposure

Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point280.00 to 285.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0.83 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP5.085 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0033 g/LALOGPS
logP10(5.22) g/LALOGPS
logP10(4.33) g/LChemAxon
logS10(-4.6) g/LALOGPS
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
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+141.88731661259
DarkChem[M-H]-137.8131661259

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
CystophoreneCCCCC\C=C/C=C/C=C1342.1Standard polar33892256
CystophoreneCCCCC\C=C/C=C/C=C1158.7Standard non polar33892256
CystophoreneCCCCC\C=C/C=C/C=C1168.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Cystophorene GC-MS (Non-derivatized) - 70eV, Positivesplash10-054o-9200000000-8fc517877865c997a5752017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cystophorene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cystophorene 10V, Positive-QTOFsplash10-0udi-0900000000-dfd91d5b3ef85eccc41e2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cystophorene 20V, Positive-QTOFsplash10-0udi-6900000000-dcaa6fe9ce752f1ede612017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cystophorene 40V, Positive-QTOFsplash10-0k96-9000000000-05f75ced9772140176502017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cystophorene 10V, Negative-QTOFsplash10-0002-0900000000-fbbd06f807bc99ddfd7d2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cystophorene 20V, Negative-QTOFsplash10-0002-0900000000-ff876a218fea6355c1262017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cystophorene 40V, Negative-QTOFsplash10-052e-9800000000-6300e4a34bcf51911c022017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cystophorene 10V, Negative-QTOFsplash10-0002-0900000000-083eb4165b57c4c11d182021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cystophorene 20V, Negative-QTOFsplash10-0002-0900000000-23f8cdd97e5e3b867fbb2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cystophorene 40V, Negative-QTOFsplash10-014i-9200000000-f26cfca360bad41400082021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cystophorene 10V, Positive-QTOFsplash10-00pl-9000000000-d705f8d143e37ea23f1c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cystophorene 20V, Positive-QTOFsplash10-004i-9000000000-0100d16bf1a13e1ae0692021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cystophorene 40V, Positive-QTOFsplash10-00ou-9000000000-e12b27d9af159c5faecd2021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB002920
KNApSAcK IDC00000242
Chemspider ID4509286
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5352367
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1005481
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .