ContaminantDB: BETA-NAPHTHYL METHYL ETHER

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:18:33 UTC

Update Date

2016-11-09 01:09:49 UTC

Accession Number

CHEM006862

Identification

Common Name

BETA-NAPHTHYL METHYL ETHER

Class

Small Molecule

Description

Arabinogalactan is found in soy bean. Emulsifier, stabiliser Approximately one of the three arabinosyl chains attached to the galactan chain contains succinyl groups. Although one succinyl group is most common, up to three succinyl groups per released arabinan fragment can be found on oligo-arabinans. However, arabinan fragments substituted with GalNH2 are not succinylated. Importantly, in the case of M. tuberculosis, and most likely in all slow growers, both positive charge (protonated GalNH2 as GalNH3+) and negative charge (succinyl) are present in the middle regions of the arabinan, specifically at O-2 of the inner 3,5- -D-Araf units. The succinyl residues are on the non-mycolylated chain. Recently a complete primary model of arabinogalactan has been proposed. Arabinogalactan is a biopolymer consisting of arabinose and galactose monosaccharides. Two classes of arabinogalctans are found in nature: plant arabinogalactan and microbial arabinogalactan. In plants, it is a major constituents of many gums, including gum arabic, gum gutti and so on. It occasionally attached to proteins and the resulted proteoglycan functions as signaling molecules betweens cells as well as glue to seal wounded part of plants. The microbial arabinogalactan is a major structural component of the mycobacterial cell wall. Both the arabinose and galactose are solely in the furanose configuration. The galactan portion of the microbial arabinogalactan is linear, consisting of approximately 30 units with alternating -(1-5) and -(1-6) glycosidic linkages. The arabinan chain, which consist of about 30 residues, are attached at three branch points within the galactan chain (believed to be at residues 8, 10 and 12).The arabinan portion of the polymer is a complex branched structure, usually capped with mycolic acids. The arabinan glycosidic linkages are -(1-3), -(1-5), and -(1-2). The non-reducing end of arabinogalactan is covalently attached to the mycolic acids of the outer membrane. The hydrophobicity of mycolic acids is a barrier to drug entry. Additionally, the mycolyl arabinogalactan peptidiglycan is responsible for aspects of disease pathogenesis and much of the antibody response in infections. The mycolyl substituents are selectively and equally distributed on the 5-hydroxyl functions of terminal- and the penultimate 2-linked Araf residues. The mycolyl residues are clustered in groups of four on the non reducing terminal pentaarabinosyl unit ( -Araf-(1 2)- -Araf)2-3,5- -Araf. Thus, the major part (66%) of the pentaarabinosyl units are substituted by mycolic acids, leaving the unsubstituted minor region (33%), that is available for interaction with the immune system.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
HPV EPA Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
2-Methoxy-naphthalene	ChEMBL, HMDB
2-Naphthol methyl ether	HMDB
2-Naphthyl methyl ether	HMDB
b-Naphthyl methyl ether	HMDB
beta -Methoxynaphthalene	HMDB
beta -Naphthol methyl ether	HMDB
beta -Naphthyl methyl ether	HMDB
beta-Methoxynaphthalene	HMDB
beta-Naphthol mether ether	HMDB
beta-Naphthol methyl ether	HMDB
beta-Naphthyl methyl ether	HMDB
Jara jara	HMDB
Methyl 2-naphthyl ether	HMDB
Methyl beta -naphthyl ether	HMDB
Methyl beta-naphthyl ether	HMDB
Nerolin	HMDB
Nerolin yara yara	HMDB
Yara yara	HMDB
Yara-yara	HMDB
Yura yara	HMDB

Chemical Formula

C₁₁H₁₀O

Average Molecular Mass

158.197 g/mol

Monoisotopic Mass

158.073 g/mol

CAS Registry Number

93-04-9

IUPAC Name

2-methoxynaphthalene

Traditional Name

naphthalene, 2-methoxy-

SMILES

COC1=CC2=C(C=CC=C2)C=C1

InChI Identifier

InChI=1S/C11H10O/c1-12-11-7-6-9-4-2-3-5-10(9)8-11/h2-8H,1H3

InChI Key

LUZDYPLAQQGJEA-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Naphthalenes

Sub Class

Not Available

Direct Parent

Naphthalenes

Alternative Parents

Substituents

Naphthalene
Anisole
Alkyl aryl ether
Ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	0.065 g/L	ALOGPS
logP	3.37	ALOGPS
logP	2.81	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	9.23 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	48.97 m³·mol⁻¹	ChemAxon
Polarizability	17.62 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0aor-1900000000-1c20535f4a69bcfc204d	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0aor-2900000000-84b3e0628bd2f527ae1b	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0aor-1900000000-1c20535f4a69bcfc204d	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0aor-2900000000-84b3e0628bd2f527ae1b	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-0900000000-ccf8c9adde7dafebe859	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, Positive	splash10-0a4i-0900000000-b1ad72aed00419e872cd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0900000000-6482b5288c37c635e9fa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fbc-0900000000-67946d6a51ce2f911531	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0900000000-7f5929f25f4a347a587f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0900000000-ad2ccbae645853cd88b6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-0900000000-99f2122554947d468964	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0900000000-8c3e029a7181e41a403f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0900000000-8c3e029a7181e41a403f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-0900000000-6d505baa78133ad36986	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0900000000-05067fadfe9b6e821555	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0900000000-6a99e14fce415d83a770	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-3900000000-b02e217f39d8ec711ef4	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

HMDB0032861

FooDB ID

FDB020188

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

Β-Naphthol methyl ether

Chemspider ID

6852

ChEBI ID

Not Available

PubChem Compound ID

7119

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.

BETA-NAPHTHYL METHYL ETHER (CHEM006862)

Structure for CHEM006862: BETA-NAPHTHYL METHYL ETHER