ContaminantDB: Avocadyne 4-acetate

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

Record Information

Version

1.0

Creation Date

2016-05-25 22:06:16 UTC

Update Date

2016-11-09 01:18:00 UTC

Accession Number

CHEM025050

Identification

Common Name

Avocadyne 4-acetate

Class

Small Molecule

Description

Avocadyne 4-acetate is found in fruits. Avocadyne 4-acetate is a constituent of avocado (Persea americana)

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Avocadyne 4-acetic acid	Generator

Chemical Formula

C₁₉H₃₄O₄

Average Molecular Mass

326.471 g/mol

Monoisotopic Mass

326.246 g/mol

CAS Registry Number

28884-46-0

IUPAC Name

1,2-dihydroxyheptadec-16-yn-4-yl acetate

Traditional Name

1,2-dihydroxyheptadec-16-yn-4-yl acetate

SMILES

CC(=O)OC(CCCCCCCCCCCC#C)CC(O)CO

InChI Identifier

InChI=1S/C19H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-19(23-17(2)21)15-18(22)16-20/h1,18-20,22H,4-16H2,2H3

InChI Key

FHGZOCAZNHYWAL-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Long-chain fatty alcohols

Alternative Parents

Substituents

Long chain fatty alcohol
Fatty alcohol ester
1,2-diol
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Acetylide
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
Alcohol
Organic oxygen compound
Carbonyl group
Organooxygen compound
Primary 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	0.012 g/L	ALOGPS
logP	4.48	ALOGPS
logP	3.68	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	14.21	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	92.55 m³·mol⁻¹	ChemAxon
Polarizability	40.17 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	splash10-08fu-9351000000-4756b0322b7de39cb737	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-05tf-9422200000-60fe39348eb17d70ae7f	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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, Negative	splash10-004i-3098000000-230d4298856983921a90	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-7092000000-7e2436a3625517131152	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9050000000-f70c39e3975251a8ca6e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-9000000000-8d2fe7d6582beda59b46	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9010000000-0942844917c57b10e15f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9010000000-317cf9a8bfb25ab39714	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-05r0-1098000000-9f7317d20e64dee4332f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014l-3291000000-00f66dfce376a534a4cb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01bc-6690000000-3af06f3bc8eaee87364e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0670-0091000000-084673af2d402a56fe85	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00kk-3290000000-a46d8ee2a7445ecf5621	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052k-9410000000-b8bdf48ae6d8a2b7f0f9	Spectrum