ContaminantDB: methoxypropylgluconamide

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

Record Information

Version

1.0

Creation Date

2016-06-03 09:56:16 UTC

Update Date

2016-11-09 01:22:42 UTC

Accession Number

CHEM042536

Identification

Common Name

methoxypropylgluconamide

Class

Small Molecule

Description

Not Available

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2,3,4,5,6-Pentahydroxy-N-(3-methoxypropyl)hexanimidate	Generator

Chemical Formula

C₁₀H₂₁NO₇

Average Molecular Mass

267.278 g/mol

Monoisotopic Mass

267.132 g/mol

CAS Registry Number

126094-21-1

IUPAC Name

2,3,4,5,6-pentahydroxy-N-(3-methoxypropyl)hexanimidic acid

Traditional Name

2,3,4,5,6-pentahydroxy-N-(3-methoxypropyl)hexanimidic acid

SMILES

COCCCN=C(O)C(O)C(O)C(O)C(O)CO

InChI Identifier

InChI=1S/C10H21NO7/c1-18-4-2-3-11-10(17)9(16)8(15)7(14)6(13)5-12/h6-9,12-16H,2-5H2,1H3,(H,11,17)

InChI Key

QIGYCAMGTSQFGJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as monosaccharides. Monosaccharides are compounds containing one carbohydrate unit not glycosidically linked to another such unit, and no set of two or more glycosidically linked carbohydrate units. Monosaccharides have the general formula CnH2nOn.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Monosaccharides

Alternative Parents

Substituents

Monosaccharide
Secondary alcohol
Carboximidic acid
Carboximidic acid derivative
Dialkyl ether
Ether
Polyol
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organonitrogen compound
Alcohol
Primary alcohol
Organopnictogen compound
Organic nitrogen compound
Hydrocarbon derivative
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	36.5 g/L	ALOGPS
logP	-1.9	ALOGPS
logP	-5.8	ChemAxon
logS	-0.86	ALOGPS
pKa (Strongest Acidic)	-5.1	ChemAxon
pKa (Strongest Basic)	12.71	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	142.97 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	61.42 m³·mol⁻¹	ChemAxon
Polarizability	26.75 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-9030000000-5ff965534b6c846f087b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0079-9000000000-31584a8b08bc4c233b9d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-22eadd1891d301c446b1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014v-7940000000-b8e97392ca5bec4058d3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-06rl-9600000000-013aecfb609d24f43ed0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0btl-9200000000-2f6dafc37594c92aaf1d	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

19028529

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

methoxypropylgluconamide (CHEM042536)

Structure for CHEM042536: methoxypropylgluconamide