Showing Compound 2-Hydroxy-4-oxo-5,12-heneicosadien-1-yl acetate (FDB018978)

Record Information

Version

1.0

Creation date

2010-04-08 22:14:03 UTC

Update date

2019-11-26 03:16:57 UTC

Primary ID

FDB018978

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

2-Hydroxy-4-oxo-5,12-heneicosadien-1-yl acetate

Description

2-Hydroxy-4-oxo-5,12-heneicosadien-1-yl acetate 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. Based on a literature review a small amount of articles have been published on 2-Hydroxy-4-oxo-5,12-heneicosadien-1-yl acetate.

CAS Number

Not Available

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Showing 1 to 3 of 3 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.00029 g/L	ALOGPS
logP	6.51	ALOGPS
logP	6.34	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	14.25	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	113.56 m³·mol⁻¹	ChemAxon
Polarizability	46.91 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C23H40O4

IUPAC name

(5E,12Z)-2-hydroxy-4-oxohenicosa-5,12-dien-1-yl acetate

InChI Identifier

InChI=1S/C23H40O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(25)19-23(26)20-27-21(2)24/h10-11,17-18,23,26H,3-9,12-16,19-20H2,1-2H3/b11-10-,18-17+

InChI Key

RCVPNKIEBGIOFR-APUJEFNWSA-N

Isomeric SMILES

CCCCCCCC\C=C/CCCCC\C=C\C(=O)CC(O)COC(C)=O

Average Molecular Weight

380.5613

Monoisotopic Molecular Weight

380.292659768

Classification

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
B'-hydroxy-alpha,beta-unsaturated-ketone
Beta-hydroxy ketone
Acryloyl-group
Enone
Alpha,beta-unsaturated ketone
Carboxylic acid ester
Secondary alcohol
Ketone
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organic oxide
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Biological location:

Biofluid and excreta:

Urine

Cell and elements:

Extracellular

Subcellular:

Process

Naturally occurring process:

Biological process:

Biochemical process:

Chemical reaction:

Lipid peroxidation

Biochemical pathway:

Lipid metabolism pathway

Cellular process:

Cell signaling

Role

Industrial application:

Biological role:

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 72.59%; H 10.59%; O 16.82%	DFC
Melting Point	Not Available
Optical Rotation	[a]23D +9 (c, 1 in CHCl3)	DFC

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	2-Hydroxy-4-oxo-5,12-heneicosadien-1-yl acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-01vo-9555000000-5acfd0ddec55c577f48f	Spectrum
Predicted GC-MS	2-Hydroxy-4-oxo-5,12-heneicosadien-1-yl acetate, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-002f-9222000000-f0f5fb1c4610e37791ab	Spectrum
Predicted GC-MS	2-Hydroxy-4-oxo-5,12-heneicosadien-1-yl acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	2-Hydroxy-4-oxo-5,12-heneicosadien-1-yl acetate, 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	splash10-03e9-1029000000-c32a0e6d54e243d27e9c	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0w90-2389000000-e67de976acf181197c3c	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01ox-7491000000-57a0a2d519cda31b2f04	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-056r-9137000000-0de3d0020e21ea1bf120	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9122000000-41b046e84c8654a1b7ba	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9010000000-1070d2025e8a88e28b1a	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01q9-1129000000-df8ce7625d83c8e9411c	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ha3-6629000000-cb53f72ce6810fbea0e9	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052e-9400000000-675b97b5bb802afdf8f3	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a6r-3109000000-129d8f3fdf20cf40c754	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9016000000-49f0ed14ea16e009de28	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9121000000-40554f0aef2c0c853c32	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

8301959

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

10126440

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB39403

CRC / DFC (Dictionary of Food Compounds) ID

NHP31-O:LNM98-S

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

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Food	Content Range	Average	Reference

No data available in table

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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-Hydroxy-4-oxo-5,12-heneicosadien-1-yl acetate (FDB018978)

Structure for FDB018978 (2-Hydroxy-4-oxo-5,12-heneicosadien-1-yl acetate)