ContaminantDB: 1,6,9-Farnesatriene-3,11-diol

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-26 01:57:51 UTC

Update Date

2016-11-09 01:19:05 UTC

Accession Number

CHEM030534

Identification

Common Name

1,6,9-Farnesatriene-3,11-diol

Class

Small Molecule

Description

1,6,9-Farnesatriene-3,11-diol is found in eggplant. 1,6,9-Farnesatriene-3,11-diol is a constituent of Solanum melongena (aubergine).

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2,6,10-Trimethyl-3,6,11-dodecatriene-2,10-diol	HMDB

Chemical Formula

C₁₅H₂₆O₂

Average Molecular Mass

238.366 g/mol

Monoisotopic Mass

238.193 g/mol

CAS Registry Number

58865-89-7

IUPAC Name

(3E,6Z)-2,6,10-trimethyldodeca-3,6,11-triene-2,10-diol

Traditional Name

(3E,6Z)-2,6,10-trimethyldodeca-3,6,11-triene-2,10-diol

SMILES

C\C(C\C=C\C(C)(C)O)=C\CCC(C)(O)C=C

InChI Identifier

InChI=1S/C15H26O2/c1-6-15(5,17)12-8-10-13(2)9-7-11-14(3,4)16/h6-7,10-11,16-17H,1,8-9,12H2,2-5H3/b11-7+,13-10-

InChI Key

WPGYCMWKXXCJMW-JSJZFMHOSA-N

Chemical Taxonomy

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

Farsesane sesquiterpenoid
Sesquiterpenoid
Tertiary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.063 g/L	ALOGPS
logP	3.67	ALOGPS
logP	3.04	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	17.86	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	75.96 m³·mol⁻¹	ChemAxon
Polarizability	28.98 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-9330000000-200ad23439f0914520da	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-014u-9466000000-15a9fea6e8b83af5105f	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0fk9-0390000000-c7285c662f662cc2fc3e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ukj-3960000000-4215a1318eb78274caea	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fsr-9610000000-7f7851c9fec06cb8c7cd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0090000000-554900bab0388adfcb72	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00kr-0290000000-799143cb3d01d1e75c0c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0fk9-6960000000-ca843886dd4c5ed8b0cf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0079-4940000000-9a67963cf4e9ed5a7c32	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0m4p-5920000000-4fe7d346ebc30c731f90	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-067i-9300000000-746e25abf9c9adf8452a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0090000000-e665f494a7390ebf108d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00kr-6290000000-af8dcc5f43ba8f9738be	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-8940000000-1a16f4ac5ec4380f7d2b	Spectrum