Showing Compound 1-Octen-3-yl glucoside (FDB010945)

Record Information

Version

1.0

Creation date

2010-04-08 22:09:23 UTC

Update date

2019-11-26 03:04:21 UTC

Primary ID

FDB010945

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

1-Octen-3-yl glucoside

Description

1-Octen-3-yl glucoside belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. Based on a literature review a small amount of articles have been published on 1-Octen-3-yl glucoside.

CAS Number

209863-00-3

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
1,1,1-Triethoxy-ethane	HMDB
1,1,1-Triethoxyethane	HMDB
Ethane, 1,1,1-triethoxy-	biospider
ETHANE,1,1,1-triethoxy orthoacetIC ACID,triethyl ester	HMDB
ETHANE,1,1,1-TRIETHOXY ORTHOACETIC ACID,TRIETHYL ESTER	biospider
Ethyl orthoacetate	HMDB
Orthoacetic acid, triethyl ester	HMDB
Orthoacetic acid, triethyl ester (8ci)	HMDB
Orthoacetic acid, triethyl ester (8CI)	biospider
Triethyl orthoacetate	HMDB

Showing 1 to 10 of 10 entries

Predicted Properties

Property	Value	Source
Water Solubility	27.3 g/L	ALOGPS
logP	0.17	ALOGPS
logP	0.71	ChemAxon
logS	-1	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	99.38 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	72.58 m³·mol⁻¹	ChemAxon
Polarizability	31.55 Å³	ChemAxon
Number of Rings	1	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

C14H26O6

IUPAC name

2-(hydroxymethyl)-6-(oct-1-en-3-yloxy)oxane-3,4,5-triol

InChI Identifier

InChI=1S/C14H26O6/c1-3-5-6-7-9(4-2)19-14-13(18)12(17)11(16)10(8-15)20-14/h4,9-18H,2-3,5-8H2,1H3

InChI Key

MPSRBJBPHXIOFN-UHFFFAOYSA-N

Isomeric SMILES

CCCCCC(OC1OC(CO)C(O)C(O)C1O)C=C

Average Molecular Weight

290.3526

Monoisotopic Molecular Weight

290.172938564

Classification

Description

Belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl glycosides

Direct Parent

Fatty acyl glycosides of mono- and disaccharides

Alternative Parents

Substituents

Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Monosaccharide
Oxane
Secondary alcohol
Acetal
Organoheterocyclic compound
Oxacycle
Polyol
Organooxygen compound
Primary alcohol
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Biological location:

Biofluid and excreta:

Urine

Subcellular:

Cell and elements:

Extracellular

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 57.91%; H 9.03%; O 33.06%	DFC
Melting Point	Not Available
Optical Rotation	[a]21D +10 (c, 0.5 in MeOH)	DFC

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	1-Octen-3-yl glucoside, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-074r-9660000000-1a63201c7ce5320b2451	Spectrum
Predicted GC-MS	1-Octen-3-yl glucoside, 4 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-03di-3200390000-ddbf5204295eb8e84860	Spectrum
Predicted GC-MS	1-Octen-3-yl glucoside, 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	splash10-01tc-0950000000-8a36bc88d7807d522c40	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01t9-3900000000-09e0b01866b24ea0f770	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-08ou-9600000000-89a5b0b679187710505d	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-002r-1970000000-57eb9392d141337fff34	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-1910000000-79324c2216a325cae6c3	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-056r-9700000000-94433ee7fcbb68b75ded	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-3490000000-958bcc431fa0eaf093c8	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05o0-9100000000-f6b3b0887d657f059b64	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-8900000000-27b6d5c4f09eb9b2a92b	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0290000000-42f2b7e4d0102c56ec63	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-002r-8960000000-2985cdd21bba79d0c3cd	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4j-9200000000-340cbe39d1dbad61db2c	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

66221

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB32959

CRC / DFC (Dictionary of Food Compounds) ID

CWC88-H:FWO11-U

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 1-Octen-3-yl glucoside (FDB010945)

Structure for FDB010945 (1-Octen-3-yl glucoside)