Showing Compound N-Gluconyl ethanolamine (FDB009493)

Record Information

Version

1.0

Creation date

2010-04-08 22:08:36 UTC

Update date

2018-05-28 23:23:52 UTC

Primary ID

FDB009493

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

N-Gluconyl ethanolamine

Description

N-Gluconyl ethanolamine belongs to the class of organic compounds known as n-acylethanolamines. N-acylethanolamines are compounds containing an N-acyethanolamine moiety, which is characterized by an acyl group is linked to the nitrogen atom of ethanolamine. N-Gluconyl ethanolamine is a roasted tasting compound. Based on a literature review very few articles have been published on N-Gluconyl ethanolamine.

CAS Number

686298-93-1

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Gluconic acid ethanolamine	HMDB
N-(2-Hydroxyethyl) gluconamide	HMDB
N-(2-Hydroxyethyl) hexonamide	HMDB
2,3,4,5,6-Pentahydroxy-N-(2-hydroxyethyl)hexanimidate	Generator
N-(2-hydroxyethyl) gluconamide	manual
N-(2-hydroxyethyl) Hexonamide	manual
N-gluconyl ethanolamine	manual

Predicted Properties

Property	Value	Source
Water Solubility	105 g/L	ALOGPS
logP	-2.7	ALOGPS
logP	-4.7	ChemAxon
logS	-0.36	ALOGPS
pKa (Strongest Acidic)	12	ChemAxon
pKa (Strongest Basic)	-2.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	150.48 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	51.28 m³·mol⁻¹	ChemAxon
Polarizability	22.48 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C8H17NO7

IUPAC name

2,3,4,5,6-pentahydroxy-N-(2-hydroxyethyl)hexanamide

InChI Identifier

InChI=1S/C8H17NO7/c10-2-1-9-8(16)7(15)6(14)5(13)4(12)3-11/h4-7,10-15H,1-3H2,(H,9,16)

InChI Key

DTMUKVUZNZJFNO-UHFFFAOYSA-N

Isomeric SMILES

OCCNC(=O)C(O)C(O)C(O)C(O)CO

Average Molecular Weight

239.2231

Monoisotopic Molecular Weight

239.100501903

Classification

Description

Belongs to the class of organic compounds known as n-acylethanolamines. N-acylethanolamines are compounds containing an N-acyethanolamine moiety, which is characterized by an acyl group is linked to the nitrogen atom of ethanolamine.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

N-acylethanolamines

Alternative Parents

Substituents

N-acylethanolamine
Fatty amide
Monosaccharide
N-acyl-amine
Fatty acyl
Carboxamide group
Secondary carboxylic acid amide
Secondary alcohol
Carboxylic acid derivative
Polyol
Primary alcohol
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Alcohol
Organic oxygen compound
Carbonyl group
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Extracellular

Process

Naturally occurring process:

Biological process:

Cellular process:

Cell signaling

Role

Industrial application:

Biological role:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Boiling Point	Not Available
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	N-Gluconyl ethanolamine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0h90-9620000000-c8a72015682a071ec3cf	Spectrum
Predicted GC-MS	N-Gluconyl ethanolamine, 6 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0a4i-2111498000-1d0a0b1a5e5872eb6a56	Spectrum
Predicted GC-MS	N-Gluconyl ethanolamine, TMS_5_17, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	N-Gluconyl ethanolamine, TMS_5_18, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	N-Gluconyl ethanolamine, TMS_6_7, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	N-Gluconyl ethanolamine, TBDMS_3_26, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	N-Gluconyl ethanolamine, TBDMS_4_21, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	N-Gluconyl ethanolamine, TBDMS_4_28, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	N-Gluconyl ethanolamine, TBDMS_4_29, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	N-Gluconyl ethanolamine, TBDMS_5_16, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	N-Gluconyl ethanolamine, TBDMS_5_17, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	N-Gluconyl ethanolamine, TBDMS_5_18, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	N-Gluconyl ethanolamine, TBDMS_5_20, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	N-Gluconyl ethanolamine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	N-Gluconyl ethanolamine, "N-Gluconyl ethanolamine,5TMS,#17" TMS, 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	splash10-03di-9130000000-4a282362efe76ac04d11	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-9100000000-f94632491324b983a88d	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-9f08f148657212597f1c	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014r-6910000000-98c94844500fcc8dfdea	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-090c-9600000000-78fa364c6054ceaef1b3	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0bt9-9100000000-6f59f3a3538fe42bee15	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-006x-2890000000-2296a21ccd9bd40f19cf	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-9500000000-b33fccd06c272c783965	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0229-9000000000-d271b1fb1063b3be7b6a	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0fri-5940000000-d22589e61c9eda323b5d	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0zfr-9800000000-db7d427168461b47a16b	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9100000000-46f559161ea0a0a395e9	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

196803

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

226311

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB32293

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

1493

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

rw1593681

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

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Flavor	Citations
roasted	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference