ContaminantDB: (2Z,6E)-3,7,11,15,19-Pentamethyl-2,6-eicosadien-1-ol

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

Record Information

Version

1.0

Creation Date

2016-05-26 00:55:27 UTC

Update Date

2016-11-09 01:18:49 UTC

Accession Number

CHEM029092

Identification

Common Name

(2Z,6E)-3,7,11,15,19-Pentamethyl-2,6-eicosadien-1-ol

Class

Small Molecule

Description

(2Z,6E)-3,7,11,15,19-Pentamethyl-2,6-eicosadien-1-ol is found in alcoholic beverages. (2Z,6E)-3,7,11,15,19-Pentamethyl-2,6-eicosadien-1-ol is a constituent of the leaves of Solanum tuberosum (potato)

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2,5-diiodo-Benzoic acid	HMDB
2,5-DIIODOBENZOIC ACID	HMDB

Chemical Formula

C₂₅H₄₈O

Average Molecular Mass

364.648 g/mol

Monoisotopic Mass

364.371 g/mol

CAS Registry Number

26549-03-1

IUPAC Name

(2E,6E)-3,7,11,15,19-pentamethylicosa-2,6-dien-1-ol

Traditional Name

(2E,6E)-3,7,11,15,19-pentamethylicosa-2,6-dien-1-ol

SMILES

CC(C)CCCC(C)CCCC(C)CCC\C(C)=C\CC\C(C)=C\CO

InChI Identifier

InChI=1S/C25H48O/c1-21(2)11-7-12-22(3)13-8-14-23(4)15-9-16-24(5)17-10-18-25(6)19-20-26/h17,19,21-23,26H,7-16,18,20H2,1-6H3/b24-17+,25-19+

InChI Key

QVAALZYWZYXTTP-OCQYTUGVSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesterterpenoids

Direct Parent

Sesterterpenoids

Alternative Parents

Substituents

Sesterterpenoid
Polyprenol skeleton
Long chain fatty alcohol
Fatty alcohol
Fatty acyl
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
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	9.4e-05 g/L	ALOGPS
logP	8.88	ALOGPS
logP	8.7	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Acidic)	16.33	ChemAxon
pKa (Strongest Basic)	-2.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	120.04 m³·mol⁻¹	ChemAxon
Polarizability	49.97 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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	splash10-004v-6974000000-2a4ef83362351793f064	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-00fr-9662400000-929722a3e0060ef13589	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	splash10-014j-0019000000-26a5bfea5d7bfa8ec3cd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00kb-6594000000-168599d0c61a9ac4f361	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0lk9-8492000000-000c602b2936bbdc9d37	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0009000000-fda727f85fbc83ae52b7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01q9-0009000000-90110778a917f2b5b8e3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014j-4329000000-f86fbce832bede770d4f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014j-2139000000-53cbd68b1680b6136547	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0r6r-7922000000-47206d16350d1d28e907	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ac1-9200000000-ef7f233e156cec39d6b5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0009000000-7898b749e7c4ad06216b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0009000000-ad655a046cb3c2e3f270	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01ow-2149000000-640b8eae45a08972a841	Spectrum