Showing Compound Cystophorene (FDB002920)

Record Information

Version

1.0

Creation date

2010-04-08 22:05:35 UTC

Update date

2020-02-24 19:10:40 UTC

Primary ID

FDB002920

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Cystophorene

Description

Cystophorene 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 Number

16356-11-9

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
(e,e)-1,3,5-Undecatriene	HMDB
(E,E)-1,3,5-Undecatriene	biospider
(e,e)-Undeca-1,3,5-triene	HMDB
(E,E)-Undeca-1,3,5-triene	biospider
1,3,5-Undecatriene, (E,E)-	biospider
Cystophorene	db_source
Undeca-1,3,5-triene	HMDB
Undeca-1,3,5-triene (Isomer 1)	biospider

Showing 1 to 8 of 8 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.0033 g/L	ALOGPS
logP	5.22	ALOGPS
logP	4.33	ChemAxon
logS	-4.6	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	54.69 m³·mol⁻¹	ChemAxon
Polarizability	19.99 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C11H18

IUPAC name

(3E,5Z)-undeca-1,3,5-triene

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 Key

JQQDKNVOSLONRS-STRRHFTISA-N

Isomeric SMILES

CCCCC\C=C/C=C/C=C

Average Molecular Weight

150.2606

Monoisotopic Molecular Weight

150.140850576

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.

Kingdom

Organic compounds

Super Class

Hydrocarbons

Class

Unsaturated hydrocarbons

Sub Class

Olefins

Direct Parent

Alkatrienes

Alternative Parents

Unsaturated aliphatic hydrocarbons

Substituents

Alkatriene
Unsaturated aliphatic hydrocarbon
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Plant

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 87.93%; H 12.07%	DFC
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Cystophorene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-054o-9200000000-8fc517877865c997a575	Spectrum
Predicted GC-MS	Cystophorene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0900000000-dfd91d5b3ef85eccc41e	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-6900000000-dcaa6fe9ce752f1ede61	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0k96-9000000000-05f75ced977214017650	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-fbbd06f807bc99ddfd7d	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0900000000-ff876a218fea6355c126	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052e-9800000000-6300e4a34bcf51911c02	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-083eb4165b57c4c11d18	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0900000000-23f8cdd97e5e3b867fbb	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-9200000000-f26cfca360bad4140008	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00pl-9000000000-d705f8d143e37ea23f1c	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-9000000000-0100d16bf1a13e1ae069	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00ou-9000000000-e12b27d9af159c5faecd	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

4509286

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

5352367

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB30944

CRC / DFC (Dictionary of Food Compounds) ID

CPF64-P:CPF64-P

EAFUS ID

3802

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

rw1005481

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

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Flavor	Citations
fresh	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
galbanum	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
greasy	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
green	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
pepper	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
resin	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.