Showing Compound (2-trans-6-trans)-farnesoate (FDB030091)

Record Information

Version

1.0

Creation date

2015-05-07 18:36:14 UTC

Update date

2019-11-26 03:21:35 UTC

Primary ID

FDB030091

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

(2-trans-6-trans)-farnesoate

Description

(2-trans-6-trans)-farnesoate, also known as (2e,6e)-farnesoic acid or trans,trans-farnesoic acid, is a member of the class of compounds known as sesquiterpenoids. Sesquiterpenoids are terpenes with three consecutive isoprene units (2-trans-6-trans)-farnesoate is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). (2-trans-6-trans)-farnesoate can be found in a number of food items such as chinese water chestnut, wasabi, adzuki bean, and garden onion (variety), which makes (2-trans-6-trans)-farnesoate a potential biomarker for the consumption of these food products.

CAS Number

Not Available

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Show entries

Search:

Synonym	Source
(2-trans-6-trans) Farnesoate	Generator
(2-trans-6-trans) Farnesoic acid	MetaCyc
(2-trans-6-trans)-Farnesoate	MetaCyc
(2-trans-6-trans)-Farnesoic acid	Generator
(2E,6E)-3,7,11-Trimethyl-2,6,10-dodecatrienoate	Generator
(2E,6E)-3,7,11-Trimethyl-2,6,10-dodecatrienoic acid	MetaCyc
(2E,6E)-3,7,11-Trimethyl-dodeca-2,6,10-trienoate	Generator
(2E,6E)-3,7,11-Trimethyl-dodeca-2,6,10-trienoic acid	MetaCyc
(2E,6E)-Farnesate	Generator
(2E,6E)-Farnesenate	Generator

Showing 1 to 10 of 21 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.041 g/L	ALOGPS
logP	4.99	ALOGPS
logP	4.48	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	5.12	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	40.13 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	85.69 m³·mol⁻¹	ChemAxon
Polarizability	28.3 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C15H23O2

IUPAC name

(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate

InChI Identifier

InChI=1S/C15H24O2/c1-12(2)7-5-8-13(3)9-6-10-14(4)11-15(16)17/h7,9,11H,5-6,8,10H2,1-4H3,(H,16,17)/p-1/b13-9+,14-11+

InChI Key

WJHFZYAELPOJIV-IJFRVEDASA-M

Isomeric SMILES

[H]\C(CC\C(C)=C(/[H])C([O-])=O)=C(\C)CCC=C(C)C

Average Molecular Weight

235.348

Monoisotopic Molecular Weight

235.170353561

Classification

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Sesquiterpenoid
Farsesane sesquiterpenoid
Medium-chain fatty acid
Branched fatty acid
Methyl-branched fatty acid
Unsaturated fatty acid
Fatty acyl
Fatty acid
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organic oxygen compound
Carbonyl group
Organic anion
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

polyunsaturated fatty acid anion (CHEBI:83276 )
methyl-branched fatty acid anion (CHEBI:83276 )

Ontology

No ontology term

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Show entries

Search:

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	Not Available
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Not Available

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000f-0970000000-448d8f7e33890672f2dc	2019-02-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0950000000-1eac6610fd7ca0af0fd3	2019-02-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00bc-1920000000-006da47fc416f84171a0	2019-02-23	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

Not Available

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

Not Available

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

Not Available

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

Not Available

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

Show entries

Search:

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

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound (2-trans-6-trans)-farnesoate (FDB030091)

Structure for FDB030091 ((2-trans-6-trans)-farnesoate)